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

• ChemBase ID: 265895
• Molecular Formular: C8H8ClFO
• Molecular Mass: 174.5999232
• Monoisotopic Mass: 174.02477078
• SMILES: c1(c(cc(cc1)F)Cl)[C@@H](O)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)[C@@H](O)C
• InChI: InChI=1S/C8H8ClFO/c1-5(11)7-3-2-6(10)4-8(7)9/h2-5,11H,1H3/t5-/m0/s1
• InChIKey: UVTJHIWKGYOZFO-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2-chloro-4-fluorophenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(2-chloro-4-fluorophenyl)ethanol
• Synonyms: (1S)-1-(2-chloro-4-fluorophenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD09863795
• PubChem SID: 164321805
• PubChem CID: 40427220

CALCULATED PROPERTIES

• Acid pKa: 14.533514
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3692176
• LogD (pH = 7.4): 2.3692176
• Log P: 2.3692176
• Molar Refractivity: 42.3139 cm^3
• Polarizability: 16.22452 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.269

Product Information

• Purity: 95%