N-butyl-3-nitrobenzamide

• ChemBase ID: 292112
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: O=C(NCCCC)c1cccc([N+](=O)[O-])c1
• Canonical SMILES: CCCCNC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H14N2O3/c1-2-3-7-12-11(14)9-5-4-6-10(8-9)13(15)16/h4-6,8H,2-3,7H2,1H3,(H,12,14)
• InChIKey: PLKPLRMLCSBJKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-nitrobenzamide
• IUPAC Traditional name: N-butyl-3-nitrobenzamide
• Synonyms: N-Butyl-3-nitrobenzamide; N-n-Butyl-3-nitrobenzamide

Database IDs

• CAS Number: 70001-47-7
• MDL Number: MFCD00458983
• PubChem SID: 180677643
• PubChem CID: 347748

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 13.892037
• 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: 22.41962 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 5

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: 95+%; 97%