2-chloro-2-(3-chlorophenyl)ethan-1-ol

• ChemBase ID: 800955
• Molecular Formular: C8H8Cl2O
• Molecular Mass: 191.05452
• Monoisotopic Mass: 189.99522024
• SMILES: C(C(c1cc(ccc1)Cl)Cl)O
• Canonical SMILES: OCC(c1cccc(c1)Cl)Cl
• InChI: InChI=1S/C8H8Cl2O/c9-7-3-1-2-6(4-7)8(10)5-11/h1-4,8,11H,5H2
• InChIKey: KOUAUXUHMNXWOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2-(3-chlorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-chloro-2-(3-chlorophenyl)ethanol
• Synonyms: 2-Chloro-2-(3-chloro-phenyl)-ethanol

Database IDs

• CAS Number: 886365-85-1

CALCULATED PROPERTIES

• Acid pKa: 14.349368
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5341976
• LogD (pH = 7.4): 2.5341976
• Log P: 2.5341976
• Molar Refractivity: 46.6922 cm^3
• Polarizability: 18.349855 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%