2-(4-chloro-3-fluorophenyl)ethan-1-ol

• ChemBase ID: 100694
• Molecular Formular: C8H8ClFO
• Molecular Mass: 174.5999232
• Monoisotopic Mass: 174.02477078
• SMILES: OCCc1cc(c(cc1)Cl)F
• Canonical SMILES: OCCc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C8H8ClFO/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5,11H,3-4H2
• InChIKey: RHMNOCNLOOZTDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-fluorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(4-chloro-3-fluorophenyl)ethanol
• Synonyms: 4-Chloro-3-fluorophenethyl alcohol 97%

Database IDs

• MDL Number: MFCD06201151
• PubChem SID: 162087754
• PubChem CID: 2757561

CALCULATED PROPERTIES

• Acid pKa: 15.841344
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.241304
• LogD (pH = 7.4): 2.241304
• Log P: 2.241304
• Molar Refractivity: 42.6501 cm^3
• Polarizability: 16.17111 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant