(3-chloro-2-fluorophenyl)methanol

• ChemBase ID: 7158
• Molecular Formular: C7H6ClFO
• Molecular Mass: 160.5733432
• Monoisotopic Mass: 160.00912071
• SMILES: c1cc(c(c(c1)CO)F)Cl
• Canonical SMILES: OCc1cccc(c1F)Cl
• InChI: InChI=1S/C7H6ClFO/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4H2
• InChIKey: SSCVUXTVZOTMJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-2-fluorophenyl)methanol
• IUPAC Traditional name: (3-chloro-2-fluorophenyl)methanol
• Synonyms: 3-Chloro-2-fluorobenzyl alcohol 97%; 3-Chloro-2-fluorobenzyl alcohol

Database IDs

• CAS Number: 261723-30-2
• MDL Number: MFCD01631549
• PubChem SID: 160970465
• PubChem CID: 2773606

CALCULATED PROPERTIES

• Acid pKa: 14.449734
• 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: 14.421713 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false