3,5-dinitro-N-phenylbenzamide

• ChemBase ID: 300742
• Molecular Formular: C13H9N3O5
• Molecular Mass: 287.22766
• Monoisotopic Mass: 287.0542204
• SMILES: c1ccc(cc1)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: O=C(c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])Nc1ccccc1
• InChI: InChI=1S/C13H9N3O5/c17-13(14-10-4-2-1-3-5-10)9-6-11(15(18)19)8-12(7-9)16(20)21/h1-8H,(H,14,17)
• InChIKey: JNIVGHFBGSNDHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dinitro-N-phenylbenzamide
• IUPAC Traditional name: 3,5-dinitro-N-phenylbenzamide
• Synonyms: 3,5-Dinitro-N-phenylbenzamide

Database IDs

• MDL Number: MFCD00416884

CALCULATED PROPERTIES

• Acid pKa: 11.562139
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9450986
• LogD (pH = 7.4): 2.9450705
• Log P: 2.945099
• Molar Refractivity: 76.2409 cm^3
• Polarizability: 26.772131 Å^3
• Polar Surface Area: 120.74 Å^2
• Rotatable Bonds: 4
• 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%