4-chloro-N-ethyl-N-(3-methylphenyl)-3-nitrobenzamide

• ChemBase ID: 300135
• Molecular Formular: C16H15ClN2O3
• Molecular Mass: 318.7549
• Monoisotopic Mass: 318.07712003
• SMILES: CCN(c1cccc(c1)C)C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)c1cccc(c1)C
• InChI: InChI=1S/C16H15ClN2O3/c1-3-18(13-6-4-5-11(2)9-13)16(20)12-7-8-14(17)15(10-12)19(21)22/h4-10H,3H2,1-2H3
• InChIKey: KEJZGCJLCDEVDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-ethyl-N-(3-methylphenyl)-3-nitrobenzamide
• IUPAC Traditional name: 4-chloro-N-ethyl-N-(3-methylphenyl)-3-nitrobenzamide
• Synonyms: 4-Chloro-N-ethyl-3-nitro-N-(o-tolyl)benzamide; 4-Chloro-N-ethyl-3-nitro-N-(3-methylphenyl)benzamide

Database IDs

• MDL Number: MFCD01212463

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.343455
• LogD (pH = 7.4): 4.343455
• Log P: 4.343455
• Molar Refractivity: 86.6267 cm^3
• Polarizability: 32.17322 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%