4-chloro-3-nitro-N-propylbenzamide

• ChemBase ID: 300781
• Molecular Formular: C10H11ClN2O3
• Molecular Mass: 242.65894
• Monoisotopic Mass: 242.0458199
• SMILES: CCCNC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C10H11ClN2O3/c1-2-5-12-10(14)7-3-4-8(11)9(6-7)13(15)16/h3-4,6H,2,5H2,1H3,(H,12,14)
• InChIKey: ZGGRHAZHLVGWPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitro-N-propylbenzamide
• IUPAC Traditional name: 4-chloro-3-nitro-N-propylbenzamide
• Synonyms: 4-Chloro-3-nitro-N-n-propylbenzamide

Database IDs

• MDL Number: MFCD01212457

CALCULATED PROPERTIES

• Acid pKa: 13.792614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4709213
• LogD (pH = 7.4): 2.4709213
• Log P: 2.4709213
• Molar Refractivity: 61.4352 cm^3
• Polarizability: 22.563866 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-P501

Product Information

• Purity: 97%