CAS 1004194-44-8

1-[(2-Chlorophenyl)methyl]-3-isothiocyanato-1H-pyrazole

Description:

1-[(2-Chlorophenyl)methyl]-3-isothiocyanato-1H-pyrazole is a chemical compound characterized by its unique structure, which includes a pyrazole ring substituted with both a chlorophenyl group and an isothiocyanate functional group. The presence of the isothiocyanate group suggests potential reactivity, particularly in nucleophilic addition reactions, making it of interest in various chemical syntheses and applications. The chlorophenyl moiety may impart specific electronic properties and influence the compound's biological activity. This compound is likely to exhibit moderate to high lipophilicity due to the aromatic chlorophenyl group, which can affect its solubility in organic solvents. Additionally, the presence of the isothiocyanate group may confer herbicidal or pesticidal properties, making it relevant in agricultural chemistry. Safety and handling precautions should be observed, as isothiocyanates can be irritants and may pose health risks. Overall, this compound's unique structural features suggest potential utility in both synthetic chemistry and agrochemical applications.

Formula: C₁₁H₈ClN₃S

InChI: InChI=1S/C11H8ClN3S/c12-10-4-2-1-3-9(10)7-15-6-5-11(14-15)13-8-16/h1-6H,7H2

InChI key: InChIKey=FQSXESPDTDXRMO-UHFFFAOYSA-N

SMILES: C(C1=C(Cl)C=CC=C1)N2N=C(N=C=S)C=C2

Synonyms:

• 1H-Pyrazole, 1-[(2-chlorophenyl)methyl]-3-isothiocyanato-
• 1-[(2-Chlorophenyl)methyl]-3-isothiocyanato-1H-pyrazole