2-bromo-N-(3-chloro-4-methylphenyl)acetamide

• ChemBase ID: 56130
• Molecular Formular: C9H9BrClNO
• Molecular Mass: 262.53086
• Monoisotopic Mass: 260.95560359
• SMILES: C(C(=O)Nc1cc(c(cc1)C)Cl)Br
• Canonical SMILES: BrCC(=O)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C9H9BrClNO/c1-6-2-3-7(4-8(6)11)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)
• InChIKey: KVGQZOYCOMSLOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(3-chloro-4-methylphenyl)acetamide
• IUPAC Traditional name: 2-bromo-N-(3-chloro-4-methylphenyl)acetamide
• Synonyms: 2-Bromo-N-(3-chloro-4-methylphenyl)acetamide

Database IDs

• MDL Number: MFCD02974360
• PubChem SID: 162060893
• PubChem CID: 3415254

CALCULATED PROPERTIES

• Acid pKa: 13.707444
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0512614
• LogD (pH = 7.4): 3.0512612
• Log P: 3.0512614
• Molar Refractivity: 58.5037 cm^3
• Polarizability: 21.662283 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false