N-butyl-4-nitrobenzamide

• ChemBase ID: 301750
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: CCCCNC(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCCCNC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H14N2O3/c1-2-3-8-12-11(14)9-4-6-10(7-5-9)13(15)16/h4-7H,2-3,8H2,1H3,(H,12,14)
• InChIKey: ZPYLRHGQFFDNOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-4-nitrobenzamide
• IUPAC Traditional name: N-butyl-4-nitrobenzamide
• Synonyms: N-n-Butyl-4-nitrobenzamide

Database IDs

• CAS Number: 51207-98-8
• MDL Number: MFCD00157824

CALCULATED PROPERTIES

• Acid pKa: 13.87398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3114452
• LogD (pH = 7.4): 2.3114452
• Log P: 2.3114455
• Molar Refractivity: 61.2314 cm^3
• Polarizability: 22.419914 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 5
• 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%