N-(2,4-dimethylphenyl)-3,5-dinitrobenzamide

• ChemBase ID: 301010
• Molecular Formular: C15H13N3O5
• Molecular Mass: 315.28082
• Monoisotopic Mass: 315.08552053
• SMILES: Cc1ccc(c(c1)C)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C15H13N3O5/c1-9-3-4-14(10(2)5-9)16-15(19)11-6-12(17(20)21)8-13(7-11)18(22)23/h3-8H,1-2H3,(H,16,19)
• InChIKey: KLLCTAKEONEBOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylphenyl)-3,5-dinitrobenzamide
• IUPAC Traditional name: N-(2,4-dimethylphenyl)-3,5-dinitrobenzamide
• Synonyms: N-(2,4-Dimethylphenyl)-3,5-dinitrobenzamide

Database IDs

• CAS Number: 36293-10-4
• MDL Number: MFCD00393789

CALCULATED PROPERTIES

• Acid pKa: 11.76902
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9719415
• LogD (pH = 7.4): 3.971924
• Log P: 3.9719417
• Molar Refractivity: 86.3233 cm^3
• Polarizability: 30.276073 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%