N-(3,4-dimethylphenyl)-3-nitrobenzamide

• ChemBase ID: 301550
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: Cc1ccc(cc1C)NC(=O)c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1cccc(c1)[N+](=O)[O-])Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C15H14N2O3/c1-10-6-7-13(8-11(10)2)16-15(18)12-4-3-5-14(9-12)17(19)20/h3-9H,1-2H3,(H,16,18)
• InChIKey: GCDQQBOOADWMIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-3-nitrobenzamide
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-3-nitrobenzamide
• Synonyms: N-(3,4-Dimethylphenyl)-3-nitrobenzamide

Database IDs

• CAS Number: 102631-07-2
• MDL Number: MFCD00090685

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 4.0319576
• LogD (pH = 7.4): 4.031956
• Log P: 4.0319576
• Molar Refractivity: 78.9986 cm^3
• Polarizability: 28.326078 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.889964
• H Acceptors: 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%