3-nitro-N-propylbenzamide

• ChemBase ID: 300801
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: CCCNC(=O)c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: CCCNC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C10H12N2O3/c1-2-6-11-10(13)8-4-3-5-9(7-8)12(14)15/h3-5,7H,2,6H2,1H3,(H,11,13)
• InChIKey: YLLMRPZZVCEHRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-N-propylbenzamide
• IUPAC Traditional name: 3-nitro-N-propylbenzamide
• Synonyms: 3-Nitro-N-n-propylbenzamide

Database IDs

• MDL Number: MFCD00779667

CALCULATED PROPERTIES

• Acid pKa: 13.892176
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8668766
• LogD (pH = 7.4): 1.8668766
• Log P: 1.8668767
• Molar Refractivity: 56.6304 cm^3
• Polarizability: 20.589659 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-P501A

Product Information

• Purity: 97%