3-(chloromethyl)-1-(2,6-difluorophenyl)-1H-pyrazole

• ChemBase ID: 242612
• Molecular Formular: C10H7ClF2N2
• Molecular Mass: 228.6257864
• Monoisotopic Mass: 228.02658235
• SMILES: n1(nc(cc1)CCl)c1c(F)cccc1F
• Canonical SMILES: ClCc1ccn(n1)c1c(F)cccc1F
• InChI: InChI=1S/C10H7ClF2N2/c11-6-7-4-5-15(14-7)10-8(12)2-1-3-9(10)13/h1-5H,6H2
• InChIKey: AUJDOLJKHPAHSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1-(2,6-difluorophenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(chloromethyl)-1-(2,6-difluorophenyl)pyrazole
• Synonyms: 3-(chloromethyl)-1-(2,6-difluorophenyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD21304480
• PubChem SID: 164298522
• PubChem CID: 65816167

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0131676
• LogD (pH = 7.4): 3.013182
• Log P: 3.0131822
• Molar Refractivity: 54.1972 cm^3
• Polarizability: 20.505222 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 3.158

Product Information

• Purity: 95%