(4-chloro-3-fluorophenyl)(4-fluorophenyl)methanol

• ChemBase ID: 94927
• Molecular Formular: C13H9ClF2O
• Molecular Mass: 254.6597664
• Monoisotopic Mass: 254.03099903
• SMILES: OC(c1cc(c(cc1)Cl)F)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(c1ccc(c(c1)F)Cl)O
• InChI: InChI=1S/C13H9ClF2O/c14-11-6-3-9(7-12(11)16)13(17)8-1-4-10(15)5-2-8/h1-7,13,17H
• InChIKey: MCUPLIOWSWQUOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-3-fluorophenyl)(4-fluorophenyl)methanol
• IUPAC Traditional name: (4-chloro-3-fluorophenyl)(4-fluorophenyl)methanol
• Synonyms: 4-Chloro-3,4'-difluorobenzhydrol 97%

Database IDs

• MDL Number: MFCD06201334
• PubChem SID: 162081581
• PubChem CID: 2757452

CALCULATED PROPERTIES

• Acid pKa: 13.567216
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8795848
• LogD (pH = 7.4): 3.8795846
• Log P: 3.8795848
• Molar Refractivity: 62.3943 cm^3
• Polarizability: 23.658958 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant