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

• ChemBase ID: 251236
• Molecular Formular: C8H7BrN2O3
• Molecular Mass: 259.05678
• Monoisotopic Mass: 257.96400409
• SMILES: c1([N+](=O)[O-])c(NC(=O)C)ccc(c1)Br
• Canonical SMILES: CC(=O)Nc1ccc(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C8H7BrN2O3/c1-5(12)10-7-3-2-6(9)4-8(7)11(13)14/h2-4H,1H3,(H,10,12)
• InChIKey: GUBNCRISSRANNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00024299
• PubChem SID: 164307146
• PubChem CID: 136690

CALCULATED PROPERTIES

• Acid pKa: 11.676686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9196928
• LogD (pH = 7.4): 1.9196712
• Log P: 1.919693
• Molar Refractivity: 55.8685 cm^3
• Polarizability: 20.13779 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.949

Product Information

• Purity: 95%