CAS 1004194-52-8

4-Chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-isothiocyanato-1H-pyrazole

Description:

4-Chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-isothiocyanato-1H-pyrazole is a chemical compound characterized by its complex structure, which includes a pyrazole ring substituted with a chloro group and an isothiocyanate functional group. The presence of the 2-chloro-6-fluorophenyl moiety contributes to its potential biological activity, making it of interest in pharmaceutical research. This compound is typically a solid at room temperature and may exhibit moderate solubility in organic solvents, depending on its specific formulation and purity. Its isothiocyanate group suggests potential reactivity, particularly in nucleophilic substitution reactions, which can be leveraged in synthetic applications. Additionally, the presence of halogens (chlorine and fluorine) may influence its electronic properties and reactivity, making it a candidate for various chemical transformations. Safety data sheets should be consulted for handling and toxicity information, as compounds with isothiocyanate groups can be irritants and may pose health risks. Overall, this compound's unique structure and functional groups make it a subject of interest in both synthetic and medicinal chemistry.

Formula: C₁₁H₆Cl₂FN₃S

InChI: InChI=1S/C11H6Cl2FN3S/c12-8-2-1-3-10(14)7(8)4-17-5-9(13)11(16-17)15-6-18/h1-3,5H,4H2

InChI key: InChIKey=FCHWTSUCZCINJA-UHFFFAOYSA-N

SMILES: C(C1=C(Cl)C=CC=C1F)N2N=C(N=C=S)C(Cl)=C2

Synonyms:

• 1H-Pyrazole, 4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-isothiocyanato-
• 4-Chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-isothiocyanato-1H-pyrazole