N-(2-bromo-4-nitrophenyl)-2-chloroacetamide

• ChemBase ID: 229310
• Molecular Formular: C8H6BrClN2O3
• Molecular Mass: 293.50184
• Monoisotopic Mass: 291.92503174
• SMILES: [N+](=O)(c1cc(c(NC(=O)CCl)cc1)Br)[O-]
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C8H6BrClN2O3/c9-6-3-5(12(14)15)1-2-7(6)11-8(13)4-10/h1-3H,4H2,(H,11,13)
• InChIKey: PLIKLVUFGZQMJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00033909
• PubChem SID: 164285220
• PubChem CID: 3276488

CALCULATED PROPERTIES

• Acid pKa: 11.97766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4570367
• LogD (pH = 7.4): 2.457026
• Log P: 2.4570367
• Molar Refractivity: 60.6217 cm^3
• Polarizability: 22.097164 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 2.142

Product Information

• Purity: 95%