2-bromo-1-(4-chloro-3-methylphenyl)ethan-1-one

• ChemBase ID: 92457
• Molecular Formular: C9H8BrClO
• Molecular Mass: 247.51622
• Monoisotopic Mass: 245.94470456
• SMILES: Clc1c(cc(cc1)C(=O)CBr)C
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C9H8BrClO/c1-6-4-7(9(12)5-10)2-3-8(6)11/h2-4H,5H2,1H3
• InChIKey: LUCPZLPBUCDKQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-chloro-3-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-chloro-3-methylphenyl)ethanone
• Synonyms: 2-bromo-1-(4-chloro-3-methylphenyl)ethan-1-one; 2-Bromo-1-(4-chloro-3-methylphenyl)ethan-1-one; (4-Chloro-3-methyl)phenacyl bromide 98%; 2-BroMo-1-(4-chloro-3-Methylphenyl)ethanone

Database IDs

• CAS Number: 205178-80-9
• MDL Number: MFCD00051586
• PubChem SID: 162079155
• PubChem CID: 592802

CALCULATED PROPERTIES

• Acid pKa: 15.486524
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3711984
• LogD (pH = 7.4): 3.3711984
• Log P: 3.3711984
• Molar Refractivity: 54.0435 cm^3
• Polarizability: 20.484451 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%; 98%