4-(2,4-difluorophenyl)phenol

• ChemBase ID: 98347
• Molecular Formular: C12H8F2O
• Molecular Mass: 206.1881264
• Monoisotopic Mass: 206.05432132
• SMILES: Fc1cc(ccc1c1ccc(cc1)O)F
• Canonical SMILES: Oc1ccc(cc1)c1ccc(cc1F)F
• InChI: InChI=1S/C12H8F2O/c13-9-3-6-11(12(14)7-9)8-1-4-10(15)5-2-8/h1-7,15H
• InChIKey: ASOVDRYKVVVCIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-difluorophenyl)phenol
• IUPAC Traditional name: 4-(2,4-difluorophenyl)phenol
• Synonyms: 2',4'-Difluoro-[1,1'-biphenyl]-4-ol; 2',4'-Difluoro-4-hydroxybiphenyl

Database IDs

• CAS Number: 59089-68-8
• PubChem SID: 162084786
• PubChem CID: 100955

CALCULATED PROPERTIES

• Acid pKa: 9.683706
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6022816
• LogD (pH = 7.4): 3.6000695
• Log P: 3.6023097
• Molar Refractivity: 53.6079 cm^3
• Polarizability: 21.178085 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant