2-bromo-N-(4-bromo-2,3-dimethylphenyl)acetamide

• ChemBase ID: 56201
• Molecular Formular: C10H11Br2NO
• Molecular Mass: 321.00844
• Monoisotopic Mass: 318.92073798
• SMILES: C(C(=O)Nc1ccc(c(c1C)C)Br)Br
• Canonical SMILES: BrCC(=O)Nc1ccc(c(c1C)C)Br
• InChI: InChI=1S/C10H11Br2NO/c1-6-7(2)9(4-3-8(6)12)13-10(14)5-11/h3-4H,5H2,1-2H3,(H,13,14)
• InChIKey: NWUCMRKGFNXJQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06149134
• PubChem SID: 162060964
• PubChem CID: 46779177

CALCULATED PROPERTIES

• Acid pKa: 13.775599
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7293906
• LogD (pH = 7.4): 3.7293904
• Log P: 3.7293906
• Molar Refractivity: 66.3629 cm^3
• Polarizability: 24.466633 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