N-(2-bromophenyl)-4-nitrobenzamide

• ChemBase ID: 301607
• Molecular Formular: C13H9BrN2O3
• Molecular Mass: 321.12616
• Monoisotopic Mass: 319.97965416
• SMILES: c1ccc(c(c1)NC(=O)c1ccc(cc1)[N+](=O)[O-])Br
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])Nc1ccccc1Br
• InChI: InChI=1S/C13H9BrN2O3/c14-11-3-1-2-4-12(11)15-13(17)9-5-7-10(8-6-9)16(18)19/h1-8H,(H,15,17)
• InChIKey: FRFOXBSTPQRRJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromophenyl)-4-nitrobenzamide
• IUPAC Traditional name: N-(2-bromophenyl)-4-nitrobenzamide
• Synonyms: N-(2-Bromophenyl)-4-nitrobenzamide

Database IDs

• MDL Number: MFCD00475065

CALCULATED PROPERTIES

• Acid pKa: 11.741004
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7738671
• LogD (pH = 7.4): 3.7738485
• Log P: 3.7738674
• Molar Refractivity: 76.539 cm^3
• Polarizability: 27.678717 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%