CAS 1291486-31-1

3-Cyano-2,4-dinitrobenzoic acid

Description:

3-Cyano-2,4-dinitrobenzoic acid is an organic compound characterized by its aromatic structure, which includes a benzoic acid moiety substituted with both cyano and dinitro groups. The presence of the cyano group (-CN) introduces a strong electron-withdrawing effect, enhancing the compound's reactivity. The dinitro groups (-NO2) at the 2 and 4 positions further increase the electron deficiency of the aromatic ring, making it a potent electrophile. This compound is typically a yellow crystalline solid and is soluble in polar organic solvents. It exhibits acidic properties due to the carboxylic acid functional group (-COOH), allowing it to participate in various chemical reactions, including nucleophilic substitutions and coupling reactions. Its unique structure and reactivity make it valuable in synthetic organic chemistry, particularly in the development of pharmaceuticals and agrochemicals. However, due to the presence of nitro groups, it may pose environmental and health risks, necessitating careful handling and disposal.

Formula: C₈H₃N₃O₆

InChI: InChI=1S/C8H3N3O6/c9-3-5-6(10(14)15)2-1-4(8(12)13)7(5)11(16)17/h1-2H,(H,12,13)

InChI key: InChIKey=PAQNTWFJEWOKAE-UHFFFAOYSA-N

SMILES: N(=O)(=O)C1=C(C#N)C(N(=O)=O)=CC=C1C(O)=O

Synonyms:

• Benzoic acid, 3-cyano-2,4-dinitro-
• 3-Cyano-2,4-dinitrobenzoic acid