(1S)-1-(2,6-dichloro-3-fluorophenyl)ethan-1-ol

• ChemBase ID: 52944
• Molecular Formular: C8H7Cl2FO
• Molecular Mass: 209.0449832
• Monoisotopic Mass: 207.98579842
• SMILES: c1cc(c(c(c1Cl)[C@H](C)O)Cl)F
• Canonical SMILES: C[C@@H](c1c(Cl)ccc(c1Cl)F)O
• InChI: InChI=1S/C8H7Cl2FO/c1-4(12)7-5(9)2-3-6(11)8(7)10/h2-4,12H,1H3/t4-/m0/s1
• InChIKey: JAOYKRSASYNDGH-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2,6-dichloro-3-fluorophenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(2,6-dichloro-3-fluorophenyl)ethanol
• Synonyms: (S)-1-(2,6-Dichloro-3-fluorophenyl)ethanol; (1S)-1-(2,6-dichloro-3-fluorophenyl)ethan-1-ol; (1S)-1-(2,6-Dichloro-3-fluorophenyl)ethanol; (1S)-1-(2,6-dichloro-3-fluorophenyl)ethan-1-ol 30:70 (R:S)

Database IDs

• CAS Number: 877397-65-4
• MDL Number: MFCD09863793
• PubChem SID: 162057707
• PubChem CID: 11557536

CALCULATED PROPERTIES

• Acid pKa: 14.2173605
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9732623
• LogD (pH = 7.4): 2.9732623
• Log P: 2.9732623
• Molar Refractivity: 47.1187 cm^3
• Polarizability: 18.207401 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.982

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >99% ee; 95%; 95+%