N-benzyl-2-chloro-4-nitro-N-phenylbenzamide

• ChemBase ID: 300913
• Molecular Formular: C20H15ClN2O3
• Molecular Mass: 366.7977
• Monoisotopic Mass: 366.07712003
• SMILES: C(c1ccccc1)N(C(=O)c1c(cc(cc1)[N+](=O)[O-])Cl)c1ccccc1
• Canonical SMILES: Clc1cc(ccc1C(=O)N(c1ccccc1)Cc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C20H15ClN2O3/c21-19-13-17(23(25)26)11-12-18(19)20(24)22(16-9-5-2-6-10-16)14-15-7-3-1-4-8-15/h1-13H,14H2
• InChIKey: CTECNWJLNGCTNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-chloro-4-nitro-N-phenylbenzamide
• IUPAC Traditional name: N-benzyl-2-chloro-4-nitro-N-phenylbenzamide
• Synonyms: N-Benzyl-2-chloro-4-nitro-N-phenylbenzamide

Database IDs

• MDL Number: MFCD03731410

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1976986
• LogD (pH = 7.4): 5.1976986
• Log P: 5.1976986
• Molar Refractivity: 100.4453 cm^3
• Polarizability: 38.117504 Å^3
• Polar Surface Area: 63.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

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%