CAS 127510-97-8

Methyl 2-cyano-5-(methylthio)benzoate

Description:

Methyl 2-cyano-5-(methylthio)benzoate, with the CAS number 127510-97-8, is an organic compound characterized by its functional groups and structural features. It belongs to the class of benzoates, which are esters derived from benzoic acid. The presence of a cyano group (-CN) and a methylthio group (-S-CH3) on the benzene ring contributes to its reactivity and potential applications in organic synthesis. This compound typically exhibits moderate solubility in organic solvents, reflecting its hydrophobic nature due to the aromatic system and alkyl substituents. Its molecular structure suggests potential uses in pharmaceuticals, agrochemicals, or as an intermediate in the synthesis of more complex molecules. Additionally, the presence of the cyano group may impart unique electronic properties, making it a candidate for various chemical reactions, including nucleophilic additions or substitutions. Safety data should be consulted for handling, as with many organic compounds, it may pose health risks if not managed properly.

Formula: C₁₀H₉NO₂S

InChI: InChI=1S/C10H9NO2S/c1-13-10(12)9-5-8(14-2)4-3-7(9)6-11/h3-5H,1-2H3

InChI key: InChIKey=FWKGCZVSYOPIEV-UHFFFAOYSA-N

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

Synonyms:

• Methyl 2-cyano-5-(methylthio)benzoate
• Benzoic acid, 2-cyano-5-(methylthio)-, methyl ester