CAS 5537-71-3

3-(1-Cyanoethyl)benzoic acid

Description:

3-(1-Cyanoethyl)benzoic acid, with the CAS number 5537-71-3, is an organic compound characterized by a benzoic acid structure substituted with a cyanoethyl group at the meta position. This compound typically appears as a solid and is soluble in polar organic solvents. Its molecular structure includes a carboxylic acid functional group, which imparts acidic properties, allowing it to participate in various chemical reactions, such as esterification and amidation. The cyanoethyl group contributes to its reactivity, making it useful in synthetic organic chemistry, particularly in the development of pharmaceuticals and agrochemicals. The presence of both the cyano and carboxylic acid functionalities can influence its physical properties, such as melting point and boiling point, as well as its behavior in chemical reactions. Additionally, the compound may exhibit specific spectral characteristics in techniques like NMR and IR spectroscopy, aiding in its identification and analysis. Overall, 3-(1-Cyanoethyl)benzoic acid serves as a versatile intermediate in chemical synthesis.

Formula: C₁₀H₉NO₂

InChI: InChI=1S/C10H9NO2/c1-7(6-11)8-3-2-4-9(5-8)10(12)13/h2-5,7H,1H3,(H,12,13)

InChI key: InChIKey=IRYIYPWRXROPSX-UHFFFAOYSA-N

SMILES: C(C#N)(C)C1=CC(C(O)=O)=CC=C1

Synonyms:

• 2-(3-Carboxyphenyl)propionitrile
• 3-(1-Cyanoethyl)-benzoic acid
• 3-(1-Cyanoethyl)benzoophenone
• Benzoic acid, 3-(1-cyanoethyl)-
• Benzoic acid, m-(1-cyanoethyl)-
• Cyano Ethyl benzoic acid
• Df 2107Y
• NSC 113992
• m-(1-Cyanoethyl)benzoic acid

3-(1-Cyanoethyl)benzoic Acid

CAS: 5537-71-3

Formula: C₁₀H₉NO₂

Purity: >98.0%(GC)(T)

Color and Shape: White to Almost white powder to crystal

Molecular weight: 175.19

Ref: 3B-C2730

2-(3-Carboxyphenyl)propionitrile

CAS: 5537-71-3

Nitrile function compounds, nesoi

Formula: C₁₀H₉NO₂

Color and Shape: White Off-White Solid

Molecular weight: 175.06333

Ref: 45-1A02750

3-(1-Cyanoethyl)benzoic Acid

CAS: 5537-71-3

Formula: C₁₀H₉NO₂

Purity: 97%

Color and Shape: Solid

Molecular weight: 175.1840

Ref: IN-DA0033G7

3-(1-Cyanoethyl)benzoic acid

CAS: 5537-71-3

3-(1-Cyanoethyl)benzoic acid

Formula: C₁₀H₉NO₂

Purity: >98%

Molecular weight: 175.18396

Ref: 54-OR911534

Ketoprofen EP Impurity G

CAS: 5537-71-3

Formula: C₁₀H₉NO₂

Color and Shape: White To Off-White Solid

Molecular weight: 175.19

Ref: 4Z-K-0214

Ketoprofen EP Impurity G

Controlled Product

CAS: 5537-71-3

Formula: C₁₀H₉NO₂

Color and Shape: Neat

Molecular weight: 175.18

Ref: 86-MM0001.20

3-(1-Cyanoethyl)benzoic acid

CAS: 5537-71-3

3-(1-Cyanoethyl)benzoic acid is a bioactive chemical.

Formula: C₁₀H₉NO₂

Color and Shape: Solid

Molecular weight: 175.18

Ref: TM-T21107

3-(1-Cyanoethyl)benzoic Acid

Controlled Product

CAS: 5537-71-3

Applications 3-(1-Cyanoethyl)benzoic Acid is an intermediate for the synthetic preparation of various pharmaceutical compounds. 3-(1-Cyanoethyl)benzoic Acid was used in studies examining the enantioselectivity of nitrile hydratases.
References Rzeznicka, K., et al.: App. Microbiol. Biotechnol., 85, 1417 (2010); Van Pelt. S., et al.: Org. Biomole. Chem., 9, 3011 (2011);

Formula: C₁₀H₉NO₂

Color and Shape: Neat

Molecular weight: 175.18

Ref: TR-C979550

Ketoprofen EP impurity G

CAS: 5537-71-3

Formula: C₁₀H₉NO₂

Molecular weight: 175.19

Ref: ST-EA-CP-K3007

3-(1-Cyanoethyl)benzoic acid

CAS: 5537-71-3

Formula: C₁₀H₉NO₂

Molecular weight: 175.18

Ref: BE-RMCK014006

3-(1-Cyanoethyl)benzoic acid

CAS: 5537-71-3

Formula: C₁₀H₉NO₂

Purity: 98%

Color and Shape: Solid

Molecular weight: 175.187

Ref: 10-F077628

3-(1-Cyanoethyl)benzoic acid

CAS: 5537-71-3

3-(1-Cyanoethyl)benzoic acid

Formula: C₁₀H₉NO₂

Purity: 97%

Molecular weight: 175.18

Ref: IN-DG12864

3-Cyanoethylbenzoic acid

CAS: 5537-71-3

3-Cyanoethylbenzoic acid is an anthropogenic compound that is produced by the Friedel-Crafts reaction between benzoyl chloride and acrylonitrile in the presence of a base. 3-Cyanoethylbenzoic acid is used as a solvent for chromatographic methods, such as gradient elution, ion exchange, and reversed phase. 3-Cyanoethylbenzoic acid has been used to determine the optical purity of benzoate salts and amides. This compound can be taken orally in solid oral dosage form or enterically in liquid oral dosage form. 3-Cyanoethylbenzoic acid interacts with other drugs that are metabolized by CYP3A4, such as erythromycin, to produce an active metabolite (N-desmethyldesipramide).

Formula: C₁₀H₉NO₂

Purity: Min. 95%

Color and Shape: Powder

Molecular weight: 175.18 g/mol

Ref: 3D-FC05759