CAS 13531-48-1

Benzoic acid, 3-cyano-, methyl ester

Description:

Benzoic acid, 3-cyano-, methyl ester, also known by its CAS number 13531-48-1, is an organic compound characterized by the presence of a benzoic acid moiety with a cyano group and a methyl ester functional group. This compound typically appears as a colorless to pale yellow liquid or solid, depending on its purity and temperature. It is soluble in organic solvents such as ethanol and acetone but has limited solubility in water due to its hydrophobic aromatic structure. The presence of the cyano group introduces notable polarity, which can influence its reactivity and interactions in chemical processes. Benzoic acid derivatives, including this compound, are often utilized in organic synthesis, pharmaceuticals, and as intermediates in the production of various chemicals. Its reactivity can include nucleophilic substitutions and esterification reactions, making it a valuable compound in synthetic organic chemistry. Safety data should be consulted for handling and storage, as with all chemical substances, to ensure proper precautions are taken.

Formula: C₉H₇NO₂

InChI: InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H3

InChI key: InChIKey=XPBHWSMZTSSEJE-UHFFFAOYSA-N

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

Synonyms:

• 3-(Methoxycarbonyl)benzonitrile
• 3-Cyano-Benzoicacimethylester
• 3-Cyanobenzoic Acid Methyl Ester
• 3-Cyanobenzok Acid Methyl Ester
• Benzoic acid, 3-cyano-, methyl ester
• Benzoic acid, m-cyano-, methyl ester
• Benzoicacid,3-cyano-,methylester
• Mehyl3-Cyanobenzaldehyde
• Methyl m-cyanobenzoate
• Rarechem Al Bf 0051
• Methyl 3-cyanobenzoate

Methyl 3-cyanobenzoate

CAS: 13531-48-1

Formula: C₉H₇NO₂

Purity: 97%

Color and Shape: Solid

Molecular weight: 161.1574

Ref: IN-DA003RS1

3-Cyanobenzoic Acid Methyl Ester

CAS: 13531-48-1

Formula: C₉H₇NO₂

Molecular weight: 161.16

Ref: 4Z-B-085201

Methyl 3-cyanobenzoate

CAS: 13531-48-1

Methyl 3-cyanobenzoate

Purity: 98%

Color and Shape: Solid

Molecular weight: 161.16g/mol

Ref: 54-OR59829

Methyl 3-cyanobenzoate

CAS: 13531-48-1

Formula: C₉H₇NO₂

Purity: 97%

Color and Shape: Solid, Crystalline Powder

Molecular weight: 161.16

Ref: 10-F078586

3-Cyanobenzoic Acid Methyl Ester

Controlled Product

CAS: 13531-48-1

Applications 3-Cyanobenzoic Acid Methyl Ester, is an intermediate for the synthesis of 3-Carbamoylbenzoic Acid Derivatives as Inhibitors of Human Apurinic/Apyrimidinic Endonuclease 1 (APE1). It can also be used for the preparation of 3-[5-(2-Fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic Acid Sodium Salt (F596070).
References Aiello, F., et al.: ChemMedChem, 7, 1825 (2012);

Formula: C₉H₇NO₂

Color and Shape: Neat

Molecular weight: 161.16

Ref: TR-C962315