N-(2-methylphenyl)-3,5-dinitrobenzamide

• ChemBase ID: 300761
• Molecular Formular: C14H11N3O5
• Molecular Mass: 301.25424
• Monoisotopic Mass: 301.06987047
• SMILES: Cc1ccccc1NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: O=C(c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])Nc1ccccc1C
• InChI: InChI=1S/C14H11N3O5/c1-9-4-2-3-5-13(9)15-14(18)10-6-11(16(19)20)8-12(7-10)17(21)22/h2-8H,1H3,(H,15,18)
• InChIKey: XGDCLZMLZOGBSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylphenyl)-3,5-dinitrobenzamide
• IUPAC Traditional name: N-(2-methylphenyl)-3,5-dinitrobenzamide
• Synonyms: N-(2-Methylphenyl)-3,5-dinitrobenzamide

Database IDs

• MDL Number: MFCD00403532

CALCULATED PROPERTIES

• Acid pKa: 11.643606
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4585202
• LogD (pH = 7.4): 3.4584968
• Log P: 3.4585204
• Molar Refractivity: 81.2821 cm^3
• Polarizability: 28.523827 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%