CAS 120511-80-0

Benzoic acid, 3-(cyanomethyl)-5-methyl-, methyl ester

Description:

Benzoic acid, 3-(cyanomethyl)-5-methyl-, methyl ester, with the CAS number 120511-80-0, is an organic compound characterized by its ester functional group, which is derived from benzoic acid. This compound features a benzoate structure with a methyl ester group, a cyanomethyl substituent at the 3-position, and a methyl group at the 5-position of the aromatic ring. It is typically a colorless to pale yellow liquid or solid, depending on its purity and specific conditions. The presence of the cyanomethyl group introduces notable reactivity, making it a potential candidate for various chemical reactions, including nucleophilic additions. The compound is likely to exhibit moderate solubility in organic solvents and limited solubility in water due to its hydrophobic aromatic structure. Its chemical properties may include stability under standard conditions, but it could be sensitive to strong acids or bases. As with many organic compounds, safety precautions should be taken when handling this substance, as it may pose health risks if ingested or inhaled.

Formula: C₁₁H₁₁NO₂

InChI: InChI=1S/C11H11NO2/c1-8-5-9(3-4-12)7-10(6-8)11(13)14-2/h5-7H,3H2,1-2H3

InChI key: InChIKey=BTDNTIVTGOHHKQ-UHFFFAOYSA-N

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

Synonyms:

• Methyl 3-(cyanomethyl)-5-methylbenzoate
• Benzoic acid, 3-(cyanomethyl)-5-methyl-, methyl ester
• 3-Cyanomethyl-5-methylbenzoic acid methyl ester