[4-(chlorodifluoromethoxy)phenyl]methanol

• ChemBase ID: 98395
• Molecular Formular: C8H7ClF2O2
• Molecular Mass: 208.5897864
• Monoisotopic Mass: 208.01026358
• SMILES: OCc1ccc(cc1)OC(F)(Cl)F
• Canonical SMILES: OCc1ccc(cc1)OC(Cl)(F)F
• InChI: InChI=1S/C8H7ClF2O2/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2
• InChIKey: HFUMPXYULWQMCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(chlorodifluoromethoxy)phenyl]methanol
• IUPAC Traditional name: [4-(chlorodifluoromethoxy)phenyl]methanol
• Synonyms: {4-[Chloro(difluoro)methoxy]phenyl}methanol; 4-(Chlorodifluoromethoxy)benzyl alcohol

Database IDs

• CAS Number: 50823-88-6
• PubChem SID: 162084832
• PubChem CID: 45156944

CALCULATED PROPERTIES

• Acid pKa: 14.98971
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9245968
• LogD (pH = 7.4): 2.9245968
• Log P: 2.9245968
• Molar Refractivity: 35.9442 cm^3
• Polarizability: 16.846458 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant