N-(4-butylphenyl)-3-nitrobenzamide

• ChemBase ID: 300039
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: CCCCc1ccc(cc1)NC(=O)c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C17H18N2O3/c1-2-3-5-13-8-10-15(11-9-13)18-17(20)14-6-4-7-16(12-14)19(21)22/h4,6-12H,2-3,5H2,1H3,(H,18,20)
• InChIKey: NNGXPMRVTVFLTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butylphenyl)-3-nitrobenzamide
• IUPAC Traditional name: N-(4-butylphenyl)-3-nitrobenzamide
• Synonyms: N-(4-n-Butylphenyl)-3-nitrobenzamide

Database IDs

• MDL Number: MFCD01212089

CALCULATED PROPERTIES

• Acid pKa: 12.670209
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.852242
• LogD (pH = 7.4): 4.85224
• Log P: 4.852242
• Molar Refractivity: 87.7604 cm^3
• Polarizability: 32.079323 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%