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Product Name | (2E)-3-(3,4-difluorophenyl)acrylic acid |
Cas Number | 175278-58-5 |
Formula | C9H6F2O2 |
Molar Mass | 184.14 g/mol |
Melting Point | Not available |
Boiling Point | Not available |
Density | Not available |
Solubility | Not available |
Appearance | Not available |
Odor | Not available |
Ph | Not available |
Vapor Pressure | Not available |
Refractive Index | Not available |
Flash Point | Not available |
Logp | Not available |
What are the main applications of (2E)-3-(3,4-difluorophenyl)acrylic acid?
(2E)-3-(3,4-difluorophenyl)acrylic acid has several main applications.
One significant area is in the field of pharmaceuticals.Pharmaceuticals is a significant area. It can serve as an important intermediate in the synthesis of various bioactive compounds.It can be used as an intermediate in the synthesis for various bioactive compounds. Due to its specific chemical structure with the difluorophenyl group and the acrylic acid moiety, it can participate in chemical reactions to build more complex molecules with potential medicinal properties.It can be used in chemical reactions, due to its unique chemical structure with the difluorophenyl moiety and the acrylic acid group. This allows it to participate in the synthesis of more complex molecules that may have medicinal properties. For example, it may be used in the preparation of drugs targeting specific biological pathways.It can be used to prepare drugs that target specific biological pathways. The fluorine atoms in the 3,4 - difluorophenyl group can enhance the lipophilicity and metabolic stability of the final drug product, which can improve its absorption, distribution, metabolism, and excretion (ADME) properties in the body.The fluorine atoms of the 3,4-difluorophenyl can improve the lipophilicity, metabolic stability, and absorption properties of the final drug. This makes it easier for the drug to reach its target site and remain effective for a longer period.This allows the drug to reach the target site more easily and remain effective for longer.
In the agrochemical industry, (2E)-3-(3,4-difluorophenyl)acrylic acid can also play a role. It can be a key building block for the synthesis of pesticides or plant growth regulators.It can be used as a building block in the synthesis of plant growth regulators or pesticides. Pesticides synthesized from it may have enhanced activity against pests due to the unique structure.The unique structure of pesticides synthesized with it could enhance their activity against pests. The acrylic acid part can be modified to introduce functional groups that interact with the biological systems of pests, such as interfering with their neural or metabolic processes.The acrylic acid can be modified in order to introduce functional groups which interact with the biological system of pests. For example, they can interfere with their metabolic or neural processes. In the case of plant growth regulators, the compound can influence plant physiological processes like growth, flowering, and fruiting.The compound in plant growth regulators can affect physiological processes such as growth, flowering and fruiting. The fluorine - containing phenyl group can contribute to the stability of these agrochemicals in the environment, ensuring their long - lasting efficacy.The fluorine-containing phenyl groups can contribute to the stabilization of these agrochemicals, ensuring long-lasting efficacy.
Another application lies in the realm of organic materials.Organic materials are another application. It can be used in the synthesis of specialty polymers.It can be used to synthesize specialty polymers. When incorporated into polymer structures, the (2E)-3-(3,4-difluorophenyl)acrylic acid units can impart unique properties to the polymers. For instance, the fluorine atoms can improve the polymer's resistance to chemicals, heat, and weathering.Fluorine atoms, for example, can improve a polymer's resistance against chemicals, heat and weathering. The double bond in the acrylic acid part allows for polymerization reactions, enabling the formation of polymers with tailored physical and chemical properties.The double bond of the acrylic acid allows for polymerization reactions. This results in polymers with tailored chemical and physical properties. These polymers can be used in coatings, adhesives, or advanced materials where high performance and durability are required.These polymers are suitable for coatings, adhesives and advanced materials that require high performance and durability.
Overall, (2E)-3-(3,4-difluorophenyl)acrylic acid is a versatile compound with important applications in pharmaceuticals, agrochemicals, and organic materials, contributing to the development of various products with enhanced properties.
What are the key properties of (2E)-3-(3,4-difluorophenyl)acrylic acid?
(2E)-3-(3,4 - difluorophenyl)acrylic acid has several key properties.
1. Physical state and appearance: It is likely to be a solid at room temperature.Physical state: It will likely be a solid when at room temperature. Many organic acids with similar molecular structures and relatively high molecular weights tend to exist as solids due to intermolecular forces such as hydrogen bonding and van der Waals forces.Due to intermolecular interactions such as hydrogen bonds and van der Waals, many organic acids with similar structures and high molecular masses tend to be solids. The exact color could potentially range from white to off - white, typical for many aromatic carboxylic acids.The color can range from off-white to white, which is typical of many aromatic carboxylic acid.
2. Melting point: The presence of the rigid aromatic difluorophenyl group and the carboxylic acid functionality contribute to its melting point.The carboxylic acid and the presence of the aromatic difluorophenyl groups contribute to the melting point. The carboxylic acid group can form strong hydrogen bonds with other molecules of the same compound.The carboxylic group can form strong hydrogen bond with other molecules in the compound. These hydrogen bonds require a certain amount of energy to break, resulting in a relatively high melting point.The hydrogen bonds are difficult to break and require a lot of energy. This results in a high melting point. The fluorine atoms on the phenyl ring also influence the intermolecular packing, further affecting the melting point.The fluorine on the phenyl rings also influences the intermolecular packaging, further affecting melting point.
3. Solubility: In terms of solubility, it is sparingly soluble in water.Solubility It is sparingly water soluble. The hydrophobic nature of the 3,4 - difluorophenyl group dominates over the hydrophilic carboxylic acid group to some extent.The hydrophobic nature is the 3,4-difluorophenyl groups dominates the hydrophilic carboxylic acids group to a certain extent. However, it shows better solubility in organic solvents such as ethanol, methanol, and dichloromethane.It is more soluble in organic solvents like ethanol, dichloromethane, and methanol. The carboxylic acid group can interact with polar organic solvents through hydrogen bonding, while the aromatic part is compatible with non - polar regions of the organic solvents.The carboxylic group can interact with organic solvents polar through hydrogen bonding while the aromatic part is compatible non-polar regions.
4. Acidity: The carboxylic acid group in (2E)-3-(3,4 - difluorophenyl)acrylic acid is acidic. It can donate a proton in an appropriate medium.It can donate one proton when placed in the right medium. The presence of the electron - withdrawing fluorine atoms on the phenyl ring has an impact on its acidity.The presence of electron-retaining fluorine on the phenyl rings has an effect on its acidity. Fluorine atoms, being highly electronegative, withdraw electron density from the phenyl ring.Fluorine atoms are highly electronegative and remove electron density from the phenyl rings. This electron - withdrawing effect is transmitted to the carboxylic acid group, stabilizing the conjugate base formed after proton donation.This electron-withdrawing effect is transferred to the carboxylic group, stabilizing conjugate base after proton donation. As a result, the compound is more acidic compared to acrylic acid itself.The compound is therefore more acidic than acrylic acid.
5. Reactivity: The double bond in the acrylic acid part of the molecule is reactive.Reactivity The double bond in acrylic acid is reactive. It can undergo addition reactions, such as electrophilic addition reactions with reagents like bromine or hydrogen halides.It can undergo electrophilic additions with reagents such as bromine or hydrogen chlorides. The carboxylic acid group can participate in reactions typical of carboxylic acids, including esterification reactions with alcohols in the presence of an acid catalyst.The carboxylic group can participate in carboxylic acid reactions, such as esterification reactions in the presence an acid catalyst. The compound can also react with bases to form salts.The compound can also form salts when it reacts with bases. Additionally, the aromatic ring can undergo substitution reactions, with the electron - withdrawing fluorine atoms influencing the regioselectivity of these reactions.The aromatic ring is also capable of undergoing substitution reactions. The electron-withdrawing fluorine atoms influence the regioselectivity.
How is (2E)-3-(3,4-difluorophenyl)acrylic acid synthesized?
(2E)-3-(3,4 - difluorophenyl)acrylic acid can be synthesized through the following general steps.
One common approach is based on a Knoevenagel condensation reaction.One common method is to use a Knoevenagel reaction. First, start with 3,4 - difluorobenzaldehyde as a key starting material.As a starting material, use 3,4 -difluorobenzaldehyde. 3,4 - difluorobenzaldehyde can be obtained through appropriate fluorination reactions of benzaldehyde derivatives or from other fluorine - containing precursors.You can obtain 3,4 – difluorobenzaldehyde by fluorinating benzaldehyde or other fluorine-containing precursors.
The second reactant is malonic acid.The second reactant in the reaction is malonic acid. In the presence of a suitable base catalyst, such as pyridine or piperidine, and in an organic solvent like ethanol or toluene, a reaction occurs.A reaction occurs in the presence of an organic solvent, such as toluene or ethanol, and a suitable base catalyser, such pyridine. The base activates the malonic acid, which then reacts with 3,4 - difluorobenzaldehyde. During the reaction, a condensation takes place, with the elimination of carbon dioxide.During the reaction a condensation occurs, with the elimination carbon dioxide. This results in the formation of (2E)-3-(3,4 - difluorophenyl)acrylic acid.
Another possible route could involve the use of a Wittig reaction.A Wittig reaction is another possible option. First, prepare a phosphonium ylide.Prepare a phosphonium-ylide first. This can be done by reacting a phosphine, such as triphenylphosphine, with an alkyl halide containing the appropriate fluorinated phenyl group.This can be achieved by reacting a triphenylphosphine with an alkylhalide containing a fluorinated group. For example, an alkyl halide derived from 3,4 - difluorophenylacetaldehyde. The reaction between the phosphine and the alkyl halide forms the phosphonium salt.The reaction between phosphine, alkyl halide and phosphonium forms the salt. Then, treatment of this salt with a strong base, like butyllithium, generates the phosphonium ylide.The phosphonium salt is then produced by treating this salt with a strong acid, such as butyllithium.
Subsequently, react this ylide with an aldehyde or ketone.React this ylide subsequently with an aldehyde, or ketone. If using an aldehyde, the Wittig reaction will lead to the formation of the desired (2E)-3-(3,4 - difluorophenyl)acrylic acid derivative. The reaction conditions need to be carefully controlled, including the reaction temperature, solvent, and reaction time, to ensure high yields and selectivity.To ensure high yields, the reaction conditions must be carefully controlled. This includes the temperature, solvent and reaction time.
After the synthesis, the product usually needs to be purified.Purification is usually required after the synthesis. This can be achieved through techniques such as recrystallization from a suitable solvent mixture, like a combination of ethyl acetate and hexane.This can be done by recrystallization using a mixture of solvents, such as ethyl-acetate and hexane. Chromatographic methods, such as column chromatography using silica gel as the stationary phase and an appropriate eluent, can also be employed to obtain pure (2E)-3-(3,4 - difluorophenyl)acrylic acid. Analytic methods like nuclear magnetic resonance (NMR) spectroscopy, infrared (IR) spectroscopy, and mass spectrometry can be used to confirm the structure and purity of the synthesized compound.Analytical methods such as nuclear magnetic resonance spectroscopy (NMR), infrared spectroscopy (IR), and mass spectrometry are available to confirm the structure and purity of the synthesized compounds.
What is the stability and shelf life of (2E)-3-(3,4-difluorophenyl)acrylic acid?
(2E)-3-(3,4 - difluorophenyl)acrylic acid is an organic compound. Its stability and shelf - life are influenced by several factors.The stability and shelf-life of the acid are affected by a number of factors.
Stability:
1. Chemical structure: The presence of the double bond in the acrylic acid moiety and the difluorophenyl group gives it certain reactivity.Chemical structure: The double bond between the acrylic acid moiety, and the difluorophenyl groups gives it a certain reactivity. The double bond can potentially undergo addition reactions, such as reactions with electrophiles or radicals.Double bonds can undergo addition reactions such as those with radicals or electrophiles. However, the fluorine atoms on the phenyl group can have an electron - withdrawing effect, which may stabilize the molecule to some extent.The fluorine atoms in the phenyl groups can have an effect on electron withdrawal, which may stabilize a molecule to a certain extent. They can influence the electron density around the double bond and the carboxylic acid group, making it less reactive towards some common reagents compared to acrylic acid without fluorine - substituted phenyl groups.They can affect the electron density surrounding the double bond and carboxylic acid groups, making it less reactive towards some common reagents than acrylic acid without fluorine-substituted phenyl group.
2. Environmental factors: Exposure to heat can increase the kinetic energy of the molecules, promoting chemical reactions.Environmental factors: Heat exposure can increase the kinetic energies of molecules, promoting chemical reaction. High temperatures may cause the compound to decompose, perhaps through decarboxylation or polymerization reactions involving the double bond.High temperatures can cause the compound to decompose. This may be through decarboxylation and polymerization reactions that involve the double bond. Light, especially ultraviolet light, can also initiate radical - mediated reactions that can lead to degradation.Light, particularly ultraviolet light, can initiate radical-mediated reactions which can lead to degradation. Oxygen in the air can participate in oxidation reactions, potentially affecting the double bond or the carboxylic acid group over time.Oxygen in air can participate in oxidation reaction, potentially affecting double bonds or carboxylic acid groups over time.
Shelf - life:Shelf-life:
1. In general conditions: If stored properly, (2E)-3-(3,4 - difluorophenyl)acrylic acid can have a relatively long shelf - life. When stored in a cool, dark place, away from sources of heat and light, and in an air - tight container to minimize exposure to oxygen, it can remain stable for several months to a year.It can be stable for up to a year when stored in a dark, cool place away from heat and light sources. For example, in a well - regulated laboratory storage facility at around 2 - 8 degC in a sealed vial, it may maintain its chemical integrity for a significant period.In a laboratory at 2-8 degC, it can be stored in a sealed vial for several months.
2. Impurities and storage containers: The presence of impurities in the compound can accelerate degradation.Impurities and storage container: The presence impurities can accelerate the degradation of the compound. For instance, if there are trace amounts of catalysts or reactive substances present during storage, they can initiate unwanted reactions.If there are trace amounts or reactive substances during storage, this can cause unwanted reactions. The type of storage container also matters.The type of container is also important. Glass containers are generally a good choice as they are relatively inert, but if the compound has any reactivity towards glass components over long - term storage, it could be a problem.Glass containers are a good option as they are relatively inert. However, if the compound reacts with glass components, this could pose a problem over time. Plastic containers might be permeable to some extent, allowing oxygen or moisture to seep in, which could affect the shelf - life.Plastic containers may be permeable, allowing oxygen and moisture to seep through, which can affect shelf life. If the compound is exposed to moisture, hydrolysis of the carboxylic acid group or reactions involving the double bond in the presence of water could occur, reducing its shelf - life.If the compound is exposed moisture, hydrolysis or reactions involving double bonds in the presence of a water may occur. This could reduce its shelf-life.
Overall, careful storage conditions are crucial to ensure the stability and maximize the shelf - life of (2E)-3-(3,4 - difluorophenyl)acrylic acid.
Are there any safety precautions when handling (2E)-3-(3,4-difluorophenyl)acrylic acid?
When handling (2E)-3-(3,4 - difluorophenyl)acrylic acid, several safety precautions should be taken.
First, personal protective equipment is essential.Personal protective equipment is a must. Wear appropriate laboratory coats to prevent the chemical from coming into contact with your regular clothing.Wear laboratory coats when working with chemicals to prevent them from coming in contact with your normal clothing. This helps protect your skin from potential splashes or spills.This will protect your skin against potential splashes and spills. Additionally, safety goggles are a must.Safety goggles should also be worn. The eyes are extremely sensitive, and any contact with the chemical could cause serious irritation, damage, or even long - term vision problems.Contact with the chemical can cause severe irritation, damage or even long-term vision problems. Gloves made of a suitable material, such as nitrile, should be worn.Gloves made from a suitable material such as nitrile should be worn. Nitrile gloves offer good resistance to a wide range of chemicals and help keep your hands safe from direct contact with (2E)-3-(3,4 - difluorophenyl)acrylic acid.
Second, work in a well - ventilated area.Second, make sure you are working in an area that is well-ventilated. Chemical fumes can be harmful if inhaled.Inhaling chemical fumes is dangerous. A fume hood is an ideal workspace.A fume hood makes for a great workspace. It effectively removes any vapors or fumes that may be released during the handling process, reducing the risk of respiratory problems.It removes any vapors and fumes released during the handling of chemicals, reducing the risk for respiratory problems. Inhaling the chemical could potentially cause irritation to the nose, throat, and lungs.Inhaling this chemical can cause irritation of the nose, throat and lungs. If the ventilation is poor, the concentration of the chemical in the air could build up, increasing the health risks.If ventilation is poor, a concentration of the chemical could build up in the air, increasing health risks.
Third, be careful during storage.Third, take care when storing. Store (2E)-3-(3,4 - difluorophenyl)acrylic acid in a cool, dry place away from sources of heat and ignition. Heat can cause the chemical to degrade or react unpredictably, and it is also flammable in some conditions.Heat can cause the chemical's degradation or reaction to be unpredictable. It is also flammable under certain conditions. Keep it in a properly labeled container to avoid confusion.To avoid confusion, keep it in a container that is clearly labeled. Misidentification could lead to dangerous chemical reactions if it is accidentally mixed with incompatible substances.If it is accidentally mixed up with other substances, it could cause dangerous chemical reactions.
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 affected area immediately with plenty of water and for at least 15 min. This helps to dilute and remove the chemical from the skin surface.This helps remove the chemical from skin surface. If the chemical gets into the eyes, flush them with copious amounts of water and seek immediate medical attention.If the chemical gets in the eyes, flush with water and seek immediate medical care. In case of ingestion, do not induce vomiting unless instructed to do so by a medical professional.If you have ingested the chemical, do not induce vomiting until a medical professional has instructed you to. Instead, seek emergency medical help right away.Seek immediate medical attention.
Finally, when disposing of (2E)-3-(3,4 - difluorophenyl)acrylic acid or any waste containing it, follow all local regulations and guidelines. Improper disposal can contaminate the environment and pose risks to human health and wildlife.Improper disposal of waste can cause contamination of the environment, and can pose health risks to humans and wildlife.