(4-chloro-3-fluorophenyl)methanol

• ChemBase ID: 12367
• Molecular Formular: C7H6ClFO
• Molecular Mass: 160.5733432
• Monoisotopic Mass: 160.00912071
• SMILES: c1c(c(cc(c1)CO)F)Cl
• Canonical SMILES: OCc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C7H6ClFO/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4H2
• InChIKey: JEAFLVNESBTMPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-3-fluorophenyl)methanol
• IUPAC Traditional name: (4-chloro-3-fluorophenyl)methanol
• Synonyms: 3-Fluoro-4-chlorobenzyl alcohol; 4-Chloro-3-fluorobenzyl alcohol; 4-Chloro-3-fluorobenzyl alcohol 96%

Database IDs

• CAS Number: 202925-10-8
• MDL Number: MFCD00143292
• PubChem SID: 160975674
• PubChem CID: 2773611

CALCULATED PROPERTIES

• Acid pKa: 14.814918
• 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: 14.421274 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

Product Information

• Purity: 98%