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

• ChemBase ID: 259318
• Molecular Formular: C8H8BrClO
• Molecular Mass: 235.50552
• Monoisotopic Mass: 233.94470456
• SMILES: c1(c(Cl)cccc1)[C@H](O)CBr
• Canonical SMILES: BrC[C@H](c1ccccc1Cl)O
• InChI: InChI=1S/C8H8BrClO/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4,8,11H,5H2/t8-/m1/s1
• InChIKey: ZASGHPFWAAEKAD-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863582
• PubChem SID: 164315228
• PubChem CID: 25324198

CALCULATED PROPERTIES

• Acid pKa: 13.475754
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.719693
• LogD (pH = 7.4): 2.7196925
• Log P: 2.719693
• Molar Refractivity: 49.6757 cm^3
• Polarizability: 19.2904 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Hydrophobicity(logP): 2.329

Product Information

• Purity: 95%