CAS 717871-76-6

4-(4H-1,2,4-Triazol-4-yl)benzoyl chloride

Description:

4-(4H-1,2,4-Triazol-4-yl)benzoyl chloride, with the CAS number 717871-76-6, is an organic compound characterized by the presence of a benzoyl chloride functional group attached to a triazole ring. This compound typically appears as a white to off-white solid and is known for its reactivity due to the presence of the acyl chloride functional group, which can undergo nucleophilic substitution reactions. The triazole moiety contributes to its potential biological activity, making it of interest in pharmaceutical chemistry. It is soluble in organic solvents such as dichloromethane and acetone but has limited solubility in water. The compound may be sensitive to moisture, and appropriate handling precautions should be taken to avoid hydrolysis of the acyl chloride. Its synthesis often involves the reaction of a triazole derivative with benzoyl chloride, and it may serve as an intermediate in the synthesis of various biologically active compounds or agrochemicals.

Formula: C₉H₆ClN₃O

InChI: InChI=1S/C9H6ClN3O/c10-9(14)7-1-3-8(4-2-7)13-5-11-12-6-13/h1-6H

InChI key: InChIKey=QNXFKEVHKRIXOI-UHFFFAOYSA-N

SMILES: C(Cl)(=O)C1=CC=C(C=C1)N2C=NN=C2

Synonyms:

• 4-(4H-1,2,4-Triazol-4-yl)benzoyl chloride
• Benzoyl chloride, 4-(4H-1,2,4-triazol-4-yl)-