(1S)-1-(3-chlorophenyl)ethan-1-ol

• ChemBase ID: 264268
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: c1(cc(Cl)ccc1)[C@@H](O)C
• Canonical SMILES: Clc1cccc(c1)[C@@H](O)C
• InChI: InChI=1S/C8H9ClO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,1H3/t6-/m0/s1
• InChIKey: QYUQVBHGBPRDKN-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3-chlorophenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(3-chlorophenyl)ethanol
• Synonyms: (1S)-1-(3-chlorophenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD08458908
• PubChem SID: 164320178
• PubChem CID: 6950741

CALCULATED PROPERTIES

• Acid pKa: 14.711645
• 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: 16.486609 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

Product Information

• Purity: 95%