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Product Name | (Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid |
Cas Number | 663619-89-4 |
Formula | C13H7F6N3O2 |
Molar Mass | 353.2 |
Density | 1.554 g/cm³ |
Melting Point | Not Available |
Boiling Point | Not Available |
Appearance | Solid |
Solubility | Not Available |
Ph | Not Applicable |
Stability | Stable under recommended storage conditions |
Storage Temperature | Keep container tightly closed in a dry and well-ventilated place |
Safety Instructions | Avoid breathing dust/fume/gas/mist/vapors/spray |
Hazard Statements | May cause irritation |
Color | White to off-white |
What are the main applications of (Z)-3-((3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid?
(Z)-3-((3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid has several main applications.
In the field of agricultural chemicals, it can be used as an important intermediate for the synthesis of fungicides.It can be used in the agricultural chemical industry as an intermediate in the synthesis of fungicides. Triazole - based compounds often possess excellent antifungal properties.Triazole-based compounds have excellent antifungal properties. The specific structure of this acid can contribute to the development of novel fungicidal agents that can effectively control various fungal diseases in crops.The structure of this acid may contribute to the development and use of novel fungicidal compounds that are effective in controlling various fungal diseases of crops. These diseases can otherwise cause significant damage to agricultural yields, reducing the quantity and quality of produce.These diseases can cause serious damage to agricultural yields and reduce the quality and quantity of produce. By targeting the specific metabolic or physiological processes of fungi, the resulting fungicides can protect plants, ensuring healthy growth and higher crop productivity.Fungicides that target the specific metabolic and physiological processes of fungi can protect plants. This ensures healthy growth and increased crop productivity.
In the pharmaceutical research area, this compound may have potential as a lead structure for drug development.This compound has potential in the pharmaceutical research field as a lead for drug development. The triazole moiety is known to exhibit diverse biological activities, such as antibacterial, anti - inflammatory, and anti - cancer properties.Triazole moiety has been shown to have diverse biological properties, including antibacterial, anti-inflammatory, and anti-cancer properties. The unique combination of the triazole with the acrylic acid and the fluorine - containing phenyl groups may endow the molecule with specific binding affinities to certain biological targets.The unique combination between the triazole and the acrylic acid, as well as the fluorine-containing phenyl group may give the molecule specific binding affinity to certain biological targets. Scientists can modify and optimize this structure to develop drugs that can treat various diseases.Scientists can optimize and modify this structure to create drugs that treat different diseases. For example, it could potentially be developed into a drug for treating inflammatory diseases by modulating the body's immune response through interaction with relevant receptors or enzymes.It could be used to treat inflammatory diseases, for example, by modulating the immune response of the body through interaction with receptors or enzymes.
In materials science, it can be utilized in the preparation of functional polymers.In materials science it can be used to prepare functional polymers. The reactive acrylic acid group can participate in polymerization reactions.The reactive acrylic group can be involved in polymerization reactions. Incorporating the (Z)-3-((3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid into polymers can introduce unique properties. The fluorine - containing phenyl groups can enhance the polymer's hydrophobicity, chemical stability, and thermal resistance.The fluorine-containing phenyl group can improve the polymer's chemical stability and thermal resistance. These modified polymers can find applications in coatings, where the improved properties can protect surfaces from corrosion, wear, and environmental degradation.These modified polymers are used in coatings to protect surfaces against corrosion, wear and environmental degradation. They can also be used in the production of membranes with specific separation properties, for example, in water treatment processes to separate different components based on their solubility and size due to the unique chemical and physical characteristics imparted by the incorporated acid.They can be used to produce membranes with specific separation characteristics, such as in water treatment processes, to separate different components according to their solubility or size. This is due to the unique chemical, physical, and chemical characteristics imparted to the polymer by the acid.
What are the properties of (Z)-3-((3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid?
(Z)-3-((3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid has several properties.
First, in terms of its chemical structure, it contains a triazole ring which imparts certain stability and reactivity characteristics.It contains a triazole group in its chemical structure which confers stability and reactivity. The triazole group is known for its ability to participate in various chemical reactions, such as coordination chemistry due to its nitrogen - containing heterocyclic nature.Triazole groups are known for their ability to participate in a variety of chemical reactions such as coordination chemistry, due to their heterocyclic nitrogen-containing nature. The acrylic acid moiety provides the compound with unsaturation, allowing for potential polymerization reactions.The acrylic acid moiety gives the compound unsaturation and allows for polymerization reactions. The double bond in the acrylic acid part can undergo addition reactions with suitable reagents, like electrophiles or radicals.The double bond of the acrylic acid can undergo addition reactions when used with suitable reagents such as electrophiles and radicals.
The presence of the 3,5 - bis(trifluoromethyl)phenyl group significantly influences the physical and chemical properties. The trifluoromethyl groups are highly electron - withdrawing.The trifluoromethyl group is highly electron-withdrawing. This electron - withdrawing nature affects the overall polarity of the molecule.This electron-withdrawing nature can affect the overall polarity. It can influence the solubility of the compound.It can affect the solubility. Generally, the introduction of trifluoromethyl groups tends to increase the lipophilicity of the molecule, making it more soluble in non - polar or moderately polar organic solvents compared to water.Trifluoromethyl groups increase the lipophilicity, which makes the molecule more soluble in non-polar or moderately-polar organic solvents than water. For example, it may dissolve well in solvents like dichloromethane or chloroform.It may dissolve in solvents such as dichloromethane and chloroform.
In terms of acidity, the carboxylic acid group in (Z)-3-((3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid can donate a proton. The electron - withdrawing effect of the adjacent groups, including the triazole and the bis(trifluoromethyl)phenyl group, can enhance the acidity of the carboxylic acid. This means it can react with bases to form salts.This means that it can react to form salts with bases.
The compound may also exhibit certain biological activities.The compound may also show certain biological activities. Triazole - containing compounds often show potential as bioactive agents.Triazole-containing compounds are often bioactive agents. The presence of the phenyl and trifluoromethyl substituents can further modify its interaction with biological targets.The presence of phenyl or trifluoromethyl substitutes can alter its interaction with biological targets. For instance, it could potentially interact with proteins or enzymes in the body through hydrophobic interactions due to the lipophilic nature contributed by the trifluoromethyl - substituted phenyl group, and through hydrogen - bonding or other non - covalent interactions involving the triazole and carboxylic acid groups.It could, for example, interact with proteins and enzymes through hydrophobic interactions, due to the lipophilic nature of the trifluoromethyl-substituted phenyl groups, or through hydrogen-bonding or other non-covalent interactions involving triazole and carboxylic acids.
In terms of thermal properties, it will have a characteristic melting and boiling point.It will have a specific melting and boiling temperature. The presence of the various functional groups and the overall molecular structure will determine these values.These values are determined by the presence of various functional groups as well as the overall structure of the molecule. The relatively complex structure with multiple aromatic and polar groups may result in a relatively high melting point compared to simpler organic compounds, as there are significant intermolecular forces such as van der Waals forces and potentially some hydrogen - bonding interactions between the molecules.The relatively complex structure, with multiple aromatic and/or polar groups, may result in a higher melting point than simpler organic compounds. This is because there are intermolecular interactions such as van der Waals and hydrogen-bonding interactions.
How is (Z)-3-((3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid synthesized?
The synthesis of (Z)-3-((3-(3,5 - bis(trifluoromethyl)phenyl)-1H-1,2,4 - triazol-1 - yl)acrylic acid likely involves several steps.
First, the synthesis of the 3,5 - bis(trifluoromethyl)phenyl - 1H - 1,2,4 - triazole intermediate is crucial. One possible approach could start with 3,5 - bis(trifluoromethyl)aniline. Through a series of reactions such as diazotization, followed by reaction with a suitable azide source and subsequent cyclization, the 1,2,4 - triazole ring can be formed.The 1,2,4-triazole ring is formed through a series reactions, such as diazotization followed by reaction with an azide source, and then cyclization.
Next, to introduce the acrylic acid moiety.Next, introduce the acrylic acid moiety. One common method might be via a Wittig - like reaction or a Knoevenagel condensation.A common method is a Wittig-like reaction or Knoevenagel condensate. If using a Wittig reaction, an appropriate phosphonium ylide containing the 3 - (3,5 - bis(trifluoromethyl)phenyl)-1H - 1,2,4 - triazol - 1 - yl group would react with a suitable aldehyde precursor of acrylic acid, such as an acrolein derivative. This reaction would lead to the formation of the double bond with the desired (Z)-configuration under specific reaction conditions.This reaction would result in the formation of a double bond with the desired configuration (Z) under specific reaction conditions. The reaction might need to be carried out in an appropriate solvent, such as an aprotic solvent like dichloromethane or toluene, and with careful control of reaction temperature and reaction time to favor the (Z)-isomer formation.The reaction may need to be carried in an aprotic solution, such as dichloromethane, or toluene. Temperature and reaction time should also be carefully controlled to promote the formation of (Z)-isomer.
In a Knoevenagel condensation, a malonic acid derivative and the 3 - (3,5 - bis(trifluoromethyl)phenyl)-1H - 1,2,4 - triazole - containing aldehyde could be reacted in the presence of a base catalyst. The base would deprotonate the malonic acid derivative, which then reacts with the aldehyde.The base would deprotonate malonic acid, which would then react with the aldehyde. After decarboxylation, the (Z)-3-((3-(3,5 - bis(trifluoromethyl)phenyl)-1H - 1,2,4 - triazol - 1 - yl)acrylic acid could be obtained.
Finally, purification steps are necessary.Purification is the last step. This could involve techniques like recrystallization from a suitable solvent mixture, which can help to isolate the pure (Z)-isomer of the target compound.It could be a technique like recrystallization using a suitable solvent mix, which can help isolate the pure (Z-)-isomer. Column chromatography might also be used, especially if there are impurities from side reactions or unreacted starting materials.Column chromatography may also be used if there are any impurities resulting from side reactions or unreacted materials. By carefully choosing the stationary and mobile phases in column chromatography, the desired product can be separated and isolated in a pure form for further analysis and use.By carefully selecting the stationary and mobile phase in column chromatography the desired product can separated and isolated as a pure form to be used for further analysis.
What is the stability of (Z)-3-((3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid?
The stability of (Z)-3-((3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid can be influenced by several factors.
Firstly, the molecular structure plays a crucial role.First, the structure of the molecule is crucial. The presence of the triazole ring in the molecule can contribute to stability.The presence of a triazole ring can contribute to the stability of a molecule. Triazole rings are often relatively stable due to their aromatic nature.Triazole rings can be relatively stable because of their aromatic nature. The delocalization of electrons within the ring system helps to distribute charge and reduces the reactivity of the ring towards many common chemical reactions.The delocalization electrons within the rings system helps to distribute charges and reduces ring reactivity towards many common chemical reaction. The 3,5 - bis(trifluoromethyl)phenyl group attached to the triazole also has an impact. The trifluoromethyl groups are highly electron - withdrawing.Trifluoromethyl group are electron-withdrawing. This electron - withdrawing effect can influence the electron density around the triazole ring and the rest of the molecule.This electron-withdrawing effect can affect the electron density surrounding the triazole rings and the rest the molecule. It can make the molecule less reactive towards electrophiles, potentially enhancing its stability in some chemical environments.It can make a molecule less reactive to electrophiles and potentially enhance its stability in certain chemical environments.
Secondly, the double bond in the acrylic acid part of the molecule (the (Z)-configuration double bond) has implications for stability.Second, the double-bond in the acrylic acid portion of the molecule (the double-bond (Z) configuration) has implications for the stability. The (Z)-configuration may have different stability compared to the (E)-configuration.The (Z) configuration may be more stable than the (E). Generally, (E)-isomers are often more thermodynamically stable due to reduced steric interactions.In general, (E-isomers tend to be more thermodynamically robust due to fewer steric interactions. However, in the case of this molecule, the overall electronic effects from the triazole and the phenyl groups can modify this.In the case of the triazole group and the phenyl group, however, the overall effects of the electronic interactions can change this. The electron - withdrawing groups can interact with the double bond, and depending on the specific electronic interactions, it may either stabilize or destabilize the double bond.The electron-withdrawing groups can interact and, depending on the specific interactions, either stabilize or destabilize a double bond. For example, if the electron - withdrawing groups can delocalize the electrons from the double bond in an effective way, it could lead to increased stability.If the electron-withdrawing groups are able to delocalize electrons from the double bonds in an effective manner, this could lead to increased stabilty.
Thirdly, environmental factors such as temperature, pH, and the presence of other chemical species can affect its stability.Thirdly, environmental variables such as temperature, pH and the presence of chemical species can impact its stability. At high temperatures, the molecule may be more prone to decomposition reactions.The molecule is more susceptible to decomposition reactions at high temperatures. For instance, bond - breaking processes may occur, especially if the thermal energy is sufficient to overcome the bond dissociation energies within the molecule.Bond-breaking processes can occur, for example, if the thermal energies are sufficient to overcome the bond dissociation energy within the molecule. In terms of pH, if the molecule is in an acidic or basic solution, it can react.If the molecule is in a basic or acidic solution, it will react. The carboxylic acid group in the acrylic acid part can deprotonate in basic solutions, and this change in charge can significantly alter the molecule's reactivity and potentially its stability.In basic solutions, the carboxylic acid group of the acrylic acid can deprotonate. This change in charge will affect the reactivity of the molecule and possibly its stability. In the presence of oxidizing or reducing agents, the molecule may also undergo redox reactions that can lead to its degradation.In the presence oxidizing or reducing agents, the molecule can also undergo redox reaction that can lead to degradation.
Overall, without specific experimental data on the decomposition pathways, rate constants, and stability under various conditions, it is difficult to precisely quantify the stability of (Z)-3-((3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid. But based on its structural features, it is likely to have a certain level of stability in normal ambient conditions, but may be subject to change in more extreme chemical or physical environments.It is possible that, based on the structural features of this acid, it will have a certain degree of stability under normal ambient conditions. However, its stability may change in more extreme chemical and physical environments.
Are there any safety precautions when handling (Z)-3-((3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid?
When handling (Z)-3-((3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid, several safety precautions are necessary.
First, personal protective equipment should be worn.Wearing personal protective equipment is the first step. This includes appropriate gloves.Gloves are a good example. Since the chemical may have contact - related risks, gloves made of materials resistant to its potential corrosive or irritant effects should be selected.Gloves made from materials that are resistant to the chemical's potential corrosive and irritant effects can be chosen, since it may pose a risk of contact. Nitrile gloves are often a good choice as they can provide a barrier against many chemicals.Nitrile gloves can be a good option as they provide a barrier to many chemicals. Eye protection is also crucial.Eye protection is important. Safety goggles or a face shield should be used to prevent any splashes or airborne particles of the chemical from entering the eyes, which could cause severe irritation or damage.Safety goggles or face shields should be worn to prevent splashes of chemical or airborne particles from entering the eye, which can cause severe irritation or damage.
Second, proper ventilation is essential. Working in a well - ventilated area, preferably under a fume hood, helps to prevent the inhalation of any vapors or dusts that may be generated during handling.Inhaling dust or vapors generated by handling chemicals can be prevented by working in an area that is well-ventilated, preferably under a hood. The chemical may have an odor or could potentially release harmful fumes, and good ventilation ensures that the concentration of these in the air is kept at a safe level.Good ventilation is essential to keep the concentration of harmful fumes and odors in the air at a safe level. Inhalation of the chemical could lead to respiratory problems, including irritation of the nose, throat, and lungs.Inhalation of this chemical can cause respiratory problems including irritation of the nose and throat.
Third, when storing this chemical, it should be kept in a cool, dry place away from sources of heat and ignition.Third, this chemical should be stored in a dry, cool place, away from heat sources and ignition. Some chemicals with complex structures like this one may be sensitive to changes in temperature and humidity, which could affect their stability.Some chemicals, such as this one, may be sensitive to changes of temperature and humidity. This could affect their stability. Additionally, storing it away from ignition sources reduces the risk of fire, as certain chemicals can be flammable under specific conditions.Store it away from ignition sources to reduce the risk of fire. Certain chemicals can be flammable in certain conditions.
Fourth, in case of contact with the skin, immediately wash the affected area with plenty of water for at least 15 minutes.In the event of skin contact, wash the area immediately with plenty of water and for at least 15 min. If the chemical gets into the eyes, flush the eyes continuously with water for a longer period, typically 15 - 20 minutes, and seek immediate medical attention.If the chemical gets in the eyes, flush them continuously with water over a longer period of time, usually 15 to 20 minutes. Seek immediate medical attention if the chemical gets in the eyes. In case of ingestion, do not induce vomiting unless specifically instructed by a medical professional.If you have ingested the substance, do not induce vomiting until you are instructed to by a doctor. Instead, seek medical help immediately.
Finally, when disposing of (Z)-3-((3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid or any waste containing it, follow local environmental regulations. Improper disposal can contaminate soil, water, and air, posing risks to the environment and public health.Improper disposal of waste can contaminate air, soil, and water, posing a risk to the environment and health.