N-butyl-3,5-dinitrobenzamide

• ChemBase ID: 300782
• Molecular Formular: C11H13N3O5
• Molecular Mass: 267.23802
• Monoisotopic Mass: 267.08552053
• SMILES: CCCCNC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CCCCNC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C11H13N3O5/c1-2-3-4-12-11(15)8-5-9(13(16)17)7-10(6-8)14(18)19/h5-7H,2-4H2,1H3,(H,12,15)
• InChIKey: FGIFCTOQWKVMBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3,5-dinitrobenzamide
• IUPAC Traditional name: N-butyl-3,5-dinitrobenzamide
• Synonyms: N-n-Butyl-3,5-dinitrobenzamide

Database IDs

• MDL Number: MFCD00776251

CALCULATED PROPERTIES

• Acid pKa: 12.836452
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2514293
• LogD (pH = 7.4): 2.2514281
• Log P: 2.2514296
• Molar Refractivity: 68.5561 cm^3
• Polarizability: 24.425413 Å^3
• Polar Surface Area: 120.74 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%