1-(2-bromo-4-chlorophenyl)ethan-1-one

• ChemBase ID: 797348
• Molecular Formular: C8H6BrClO
• Molecular Mass: 233.48964
• Monoisotopic Mass: 231.92905449
• SMILES: C(=O)(C)c1c(cc(cc1)Cl)Br
• Canonical SMILES: Clc1ccc(c(c1)Br)C(=O)C
• InChI: InChI=1S/C8H6BrClO/c1-5(11)7-3-2-6(10)4-8(7)9/h2-4H,1H3
• InChIKey: URBATMJMOGHOCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromo-4-chlorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-bromo-4-chlorophenyl)ethanone
• Synonyms: 1-(2-BroMo-4-chlorophenyl)ethanone

Database IDs

• CAS Number: 825-40-1

CALCULATED PROPERTIES

• Acid pKa: 15.649659
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9036906
• LogD (pH = 7.4): 2.9036906
• Log P: 2.9036906
• Molar Refractivity: 48.8884 cm^3
• Polarizability: 18.83933 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%