1,2-bis(4-chlorophenyl)-2-hydroxyethan-1-one

• ChemBase ID: 797807
• Molecular Formular: C14H10Cl2O2
• Molecular Mass: 281.134
• Monoisotopic Mass: 280.00578492
• SMILES: C(=O)(C(O)c1ccc(cc1)Cl)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)C(c1ccc(cc1)Cl)O
• InChI: InChI=1S/C14H10Cl2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8,13,17H
• InChIKey: UCXPESOPEKJXJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(4-chlorophenyl)-2-hydroxyethan-1-one
• IUPAC Traditional name: 1,2-bis(4-chlorophenyl)-2-hydroxyethanone
• Synonyms: 1,2-Bis-(4-chloro-phenyl)-2-hydroxy-ethanone

Database IDs

• CAS Number: 4254-20-0

CALCULATED PROPERTIES

• Acid pKa: 12.569288
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.858164
• LogD (pH = 7.4): 3.8581612
• Log P: 3.858164
• Molar Refractivity: 72.1305 cm^3
• Polarizability: 28.019894 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%