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

• ChemBase ID: 94925
• Molecular Formular: C13H9ClF2O
• Molecular Mass: 254.6597664
• Monoisotopic Mass: 254.03099903
• SMILES: OC(c1cc(ccc1)F)c1ccc(c(c1)F)Cl
• Canonical SMILES: Fc1cccc(c1)C(c1ccc(c(c1)F)Cl)O
• InChI: InChI=1S/C13H9ClF2O/c14-11-5-4-9(7-12(11)16)13(17)8-2-1-3-10(15)6-8/h1-7,13,17H
• InChIKey: XJLBKCVKWYTZGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06201318
• PubChem SID: 162081579
• PubChem CID: 2757451

CALCULATED PROPERTIES

• Acid pKa: 13.484439
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8795848
• LogD (pH = 7.4): 3.8795843
• Log P: 3.8795848
• Molar Refractivity: 62.3943 cm^3
• Polarizability: 23.658937 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant