N-(4-ethoxyphenyl)-3,5-dinitrobenzamide

• ChemBase ID: 300936
• Molecular Formular: C15H13N3O6
• Molecular Mass: 331.28022
• Monoisotopic Mass: 331.08043515
• SMILES: CCOc1ccc(cc1)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C15H13N3O6/c1-2-24-14-5-3-11(4-6-14)16-15(19)10-7-12(17(20)21)9-13(8-10)18(22)23/h3-9H,2H2,1H3,(H,16,19)
• InChIKey: RJXJJAGQYZRSTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethoxyphenyl)-3,5-dinitrobenzamide
• IUPAC Traditional name: N-(4-ethoxyphenyl)-3,5-dinitrobenzamide
• Synonyms: N-(4-Ethoxyphenyl)-3,5-dinitrobenzamide

Database IDs

• MDL Number: MFCD00383713

CALCULATED PROPERTIES

• Acid pKa: 11.411045
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1442351
• LogD (pH = 7.4): 3.1441956
• Log P: 3.1442356
• Molar Refractivity: 87.4527 cm^3
• Polarizability: 31.148508 Å^3
• Polar Surface Area: 129.97 Å^2
• Rotatable Bonds: 6
• 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%