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

• ChemBase ID: 32231
• Molecular Formular: C8H6BrClN2O3
• Molecular Mass: 293.50184
• Monoisotopic Mass: 291.92503174
• SMILES: [N+](=O)(c1cc(NC(=O)CBr)ccc1Cl)[O-]
• Canonical SMILES: BrCC(=O)Nc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C8H6BrClN2O3/c9-4-8(13)11-5-1-2-6(10)7(3-5)12(14)15/h1-3H,4H2,(H,11,13)
• InChIKey: HOXBBQUWJNSGPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02974366
• PubChem SID: 160995538
• PubChem CID: 3415342

CALCULATED PROPERTIES

• Acid pKa: 13.132207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4778242
• LogD (pH = 7.4): 2.4778233
• Log P: 2.4778242
• Molar Refractivity: 60.7872 cm^3
• Polarizability: 22.079319 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false