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

• ChemBase ID: 288400
• Molecular Formular: C8H6BrClO
• Molecular Mass: 233.48964
• Monoisotopic Mass: 231.92905449
• SMILES: CC(=O)c1ccc(Br)cc1Cl
• Canonical SMILES: Brc1ccc(c(c1)Cl)C(=O)C
• InChI: InChI=1S/C8H6BrClO/c1-5(11)7-3-2-6(9)4-8(7)10/h2-4H,1H3
• InChIKey: QYKIWOVJASCUBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 252561-81-2
• PubChem SID: 180673931
• PubChem CID: 15560950

CALCULATED PROPERTIES

• Acid pKa: 15.56302
• 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: 18.8477 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%