1-(4-bromo-3-chlorophenyl)ethan-1-one

• ChemBase ID: 294810
• Molecular Formular: C8H6BrClO
• Molecular Mass: 233.48964
• Monoisotopic Mass: 231.92905449
• SMILES: CC(=O)c1ccc(Br)c(Cl)c1
• Canonical SMILES: CC(=O)c1ccc(c(c1)Cl)Br
• InChI: InChI=1S/C8H6BrClO/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,1H3
• InChIKey: GODIGXNJTHCLHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-3-chlorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-bromo-3-chlorophenyl)ethanone
• Synonyms: 1-(4-Bromo-3-chlorophenyl)ethanone

Database IDs

• CAS Number: 3114-31-6
• MDL Number: MFCD14636445
• PubChem SID: 180680341
• PubChem CID: 22390459

CALCULATED PROPERTIES

• Acid pKa: 15.915457
• 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: 18.848866 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%