1-(2-bromo-5-chlorophenyl)ethan-1-one

• ChemBase ID: 288887
• Molecular Formular: C8H6BrClO
• Molecular Mass: 233.48964
• Monoisotopic Mass: 231.92905449
• SMILES: CC(=O)c1cc(Cl)ccc1Br
• Canonical SMILES: Clc1ccc(c(c1)C(=O)C)Br
• InChI: InChI=1S/C8H6BrClO/c1-5(11)7-4-6(10)2-3-8(7)9/h2-4H,1H3
• InChIKey: BCQAWQMDMPBDBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromo-5-chlorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-bromo-5-chlorophenyl)ethanone
• Synonyms: 1-(2-Bromo-5-chlorophenyl)ethanone

Database IDs

• CAS Number: 935-99-9
• MDL Number: MFCD11847057
• PubChem SID: 180674418
• PubChem CID: 12486617

CALCULATED PROPERTIES

• Acid pKa: 15.539185
• 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: 18.835716 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%