CAS 1093397-35-3

Benzoic acid, 5-cyano-2-hydroxy-3-nitro-, methyl ester

Description:

Benzoic acid, 5-cyano-2-hydroxy-3-nitro-, methyl ester, identified by the CAS number 1093397-35-3, is an organic compound characterized by its complex structure that includes a benzoic acid moiety modified with cyano, hydroxy, and nitro functional groups, along with a methyl ester group. This compound typically appears as a solid or crystalline substance and is soluble in organic solvents. Its chemical properties are influenced by the presence of the cyano and nitro groups, which can enhance its reactivity and polarity. The hydroxy group contributes to its potential as a hydrogen bond donor, while the methyl ester can participate in esterification reactions. This compound may be of interest in various fields, including pharmaceuticals and agrochemicals, due to its potential biological activity and utility in synthetic applications. Safety data should be consulted for handling and storage, as compounds with nitro and cyano groups can exhibit toxicity and require careful management.

Formula: C₉H₆N₂O₅

InChI: InChI=1S/C9H6N2O5/c1-16-9(13)6-2-5(4-10)3-7(8(6)12)11(14)15/h2-3,12H,1H3

InChI key: InChIKey=PJVUTDAPVOXVQE-UHFFFAOYSA-N

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

Synonyms:

• Methyl 5-cyano-2-hydroxy-3-nitrobenzoate
• Benzoic acid, 5-cyano-2-hydroxy-3-nitro-, methyl ester