N-(4-ethylphenyl)-3-nitrobenzamide

• ChemBase ID: 301679
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: CCc1ccc(cc1)NC(=O)c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: CCc1ccc(cc1)NC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C15H14N2O3/c1-2-11-6-8-13(9-7-11)16-15(18)12-4-3-5-14(10-12)17(19)20/h3-10H,2H2,1H3,(H,16,18)
• InChIKey: PZEDUAAQRVKPFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethylphenyl)-3-nitrobenzamide
• IUPAC Traditional name: N-(4-ethylphenyl)-3-nitrobenzamide
• Synonyms: N-(4-Ethylphenyl)-3-nitrobenzamide

Database IDs

• CAS Number: 313268-04-1
• MDL Number: MFCD00422558

CALCULATED PROPERTIES

• Acid pKa: 12.675806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9631047
• LogD (pH = 7.4): 3.9631026
• Log P: 3.963105
• Molar Refractivity: 78.5584 cm^3
• Polarizability: 28.401335 Å^3
• Polar Surface Area: 74.92 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%