(1S)-1-(2-chlorophenyl)ethan-1-ol

• ChemBase ID: 262594
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: c1(c(Cl)cccc1)[C@@H](O)C
• Canonical SMILES: C[C@@H](c1ccccc1Cl)O
• InChI: InChI=1S/C8H9ClO/c1-6(10)7-4-2-3-5-8(7)9/h2-6,10H,1H3/t6-/m0/s1
• InChIKey: DDUBOVLGCYUYFX-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2-chlorophenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(2-chlorophenyl)ethanol
• Synonyms: (S)-1-(2-Chlorophenyl)ethanol; (1S)-1-(2-chlorophenyl)ethan-1-ol; (S)-1-(2-Chlorophenyl)ethanol

Database IDs

• CAS Number: 131864-71-6
• MDL Number: MFCD06659506
• PubChem SID: 164318504
• PubChem CID: 6999091

CALCULATED PROPERTIES

• Acid pKa: 14.575541
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2265158
• LogD (pH = 7.4): 2.2265158
• Log P: 2.2265158
• Molar Refractivity: 42.0975 cm^3
• Polarizability: 16.492146 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.126

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 95+%; 98%