N-(2-bromo-4-fluorophenyl)-4-nitrobenzamide

• ChemBase ID: 300104
• Molecular Formular: C13H8BrFN2O3
• Molecular Mass: 339.1166232
• Monoisotopic Mass: 337.97023235
• SMILES: c1cc(ccc1C(=O)Nc1ccc(cc1Br)F)[N+](=O)[O-]
• Canonical SMILES: Fc1ccc(c(c1)Br)NC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H8BrFN2O3/c14-11-7-9(15)3-6-12(11)16-13(18)8-1-4-10(5-2-8)17(19)20/h1-7H,(H,16,18)
• InChIKey: SCOLQGVUMBYWGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromo-4-fluorophenyl)-4-nitrobenzamide
• IUPAC Traditional name: N-(2-bromo-4-fluorophenyl)-4-nitrobenzamide
• Synonyms: N-(2-Bromo-4-fluorophenyl)-4-nitrobenzamide

Database IDs

• MDL Number: MFCD13380394

CALCULATED PROPERTIES

• Acid pKa: 11.344969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9165688
• LogD (pH = 7.4): 3.9165225
• Log P: 3.9165695
• Molar Refractivity: 76.7554 cm^3
• Polarizability: 27.50778 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%