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

• ChemBase ID: 797702
• Molecular Formular: C8H7Cl2FO
• Molecular Mass: 209.0449832
• Monoisotopic Mass: 207.98579842
• SMILES: [C@@H](C)(O)c1c(c(ccc1Cl)F)Cl
• 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-fluoro-phenyl)-ethanol; (S)-1-(2,6-dichloro-3-fluorophenyl)ethanol

Database IDs

• CAS Number: 877397-65-4

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

Product Information

• Purity: 97%