4-(chloromethyl)-1-(2-fluorophenyl)-1H-pyrazole

• ChemBase ID: 307015
• Molecular Formular: C10H8ClFN2
• Molecular Mass: 210.6353232
• Monoisotopic Mass: 210.03600417
• SMILES: n1(ncc(c1)CCl)c1c(F)cccc1
• Canonical SMILES: ClCc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C10H8ClFN2/c11-5-8-6-13-14(7-8)10-4-2-1-3-9(10)12/h1-4,6-7H,5H2
• InChIKey: NMVYSAQBXOWKGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1-(2-fluorophenyl)-1H-pyrazole
• IUPAC Traditional name: 4-(chloromethyl)-1-(2-fluorophenyl)pyrazole
• Synonyms: 4-(chloromethyl)-1-(2-fluorophenyl)-1H-pyrazole

Database IDs

• CAS Number: 35715-72-1
• MDL Number: MFCD08059806

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7889788
• LogD (pH = 7.4): 2.789008
• Log P: 2.7890084
• Molar Refractivity: 54.503 cm^3
• Polarizability: 20.741282 Å^3
• Polar Surface Area: 17.82 Å^2