3-nitro-N-phenylbenzamide

• ChemBase ID: 301594
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: c1ccc(cc1)NC(=O)c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1cccc(c1)[N+](=O)[O-])Nc1ccccc1
• InChI: InChI=1S/C13H10N2O3/c16-13(14-11-6-2-1-3-7-11)10-5-4-8-12(9-10)15(17)18/h1-9H,(H,14,16)
• InChIKey: VWIRWLAPFZXYSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-N-phenylbenzamide
• IUPAC Traditional name: 3-nitro-N-phenylbenzamide
• Synonyms: 3-Nitro-N-phenylbenzamide

Database IDs

• CAS Number: 2243-73-4
• MDL Number: MFCD00017021

CALCULATED PROPERTIES

• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.5668955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0051148
• LogD (pH = 7.4): 3.005112
• Log P: 3.0051148
• Molar Refractivity: 68.9162 cm^3
• Polarizability: 24.803795 Å^3

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%