1-(2-chlorophenyl)-2,2-difluoroethan-1-one

• ChemBase ID: 180047
• Molecular Formular: C8H5ClF2O
• Molecular Mass: 190.5745064
• Monoisotopic Mass: 189.9996989
• SMILES: C(=O)(C(F)F)c1c(cccc1)Cl
• Canonical SMILES: FC(C(=O)c1ccccc1Cl)F
• InChI: InChI=1S/C8H5ClF2O/c9-6-4-2-1-3-5(6)7(12)8(10)11/h1-4,8H
• InChIKey: LKUYWXJFPNOAFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-2,2-difluoroethan-1-one
• IUPAC Traditional name: 1-(2-chlorophenyl)-2,2-difluoroethanone
• Synonyms: 2,2-Difluoro-2'-chloroacetophenone

Database IDs

• PubChem SID: 164235957
• PubChem CID: 53484251

CALCULATED PROPERTIES

• Acid pKa: 17.939648
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.549612
• LogD (pH = 7.4): 2.549612
• Log P: 2.549612
• Molar Refractivity: 41.4044 cm^3
• Polarizability: 15.560845 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true