(2-chloro-3-fluorophenyl)methanol

• ChemBase ID: 246298
• Molecular Formular: C7H6ClFO
• Molecular Mass: 160.5733432
• Monoisotopic Mass: 160.00912071
• SMILES: c1(c(CO)cccc1F)Cl
• Canonical SMILES: OCc1cccc(c1Cl)F
• InChI: InChI=1S/C7H6ClFO/c8-7-5(4-10)2-1-3-6(7)9/h1-3,10H,4H2
• InChIKey: KHRLIQXQMVPXSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-3-fluorophenyl)methanol
• IUPAC Traditional name: (2-chloro-3-fluorophenyl)methanol
• Synonyms: (2-chloro-3-fluorophenyl)methanol

Database IDs

• CAS Number: 96516-32-4
• MDL Number: MFCD11042776
• PubChem SID: 164302208
• PubChem CID: 20242675

CALCULATED PROPERTIES

• Acid pKa: 14.593395
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9526427
• LogD (pH = 7.4): 1.9526427
• Log P: 1.9526427
• Molar Refractivity: 37.8951 cm^3
• Polarizability: 14.426297 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): 1.96

Product Information

• Purity: 95%; 95+%