2-chloro-N-ethyl-4-nitro-N-phenylbenzamide

• ChemBase ID: 300315
• Molecular Formular: C15H13ClN2O3
• Molecular Mass: 304.72832
• Monoisotopic Mass: 304.06146997
• SMILES: Clc1c(C(=O)N(c2ccccc2)CC)ccc(c1)[N+](=O)[O-]
• Canonical SMILES: CCN(C(=O)c1ccc(cc1Cl)[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C15H13ClN2O3/c1-2-17(11-6-4-3-5-7-11)15(19)13-9-8-12(18(20)21)10-14(13)16/h3-10H,2H2,1H3
• InChIKey: IQRZYQIILDQKBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-ethyl-4-nitro-N-phenylbenzamide
• IUPAC Traditional name: 2-chloro-N-ethyl-4-nitro-N-phenylbenzamide
• Synonyms: 2-Chloro-N-ethyl-4-nitro-N-phenylbenzamide

Database IDs

• MDL Number: MFCD01115618

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8300335
• LogD (pH = 7.4): 3.8300335
• Log P: 3.8300335
• Molar Refractivity: 80.5813 cm^3
• Polarizability: 30.398773 Å^3
• Polar Surface Area: 63.45 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%