4-chloro-3-nitro-N-(2-phenylethyl)benzamide

• ChemBase ID: 300806
• Molecular Formular: C15H13ClN2O3
• Molecular Mass: 304.72832
• Monoisotopic Mass: 304.06146997
• SMILES: c1ccc(cc1)CCNC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)NCCc1ccccc1
• InChI: InChI=1S/C15H13ClN2O3/c16-13-7-6-12(10-14(13)18(20)21)15(19)17-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,17,19)
• InChIKey: XOFHJGXVFIWQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitro-N-(2-phenylethyl)benzamide
• IUPAC Traditional name: 4-chloro-3-nitro-N-(2-phenylethyl)benzamide
• Synonyms: 4-Chloro-3-nitro-N-phenethylbenzamide; 4-Chloro-3-nitro-N-(2-phenylethyl)benzamide

Database IDs

• MDL Number: MFCD01076996

CALCULATED PROPERTIES

• Acid pKa: 13.787901
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6047251
• LogD (pH = 7.4): 3.6047251
• Log P: 3.6047254
• Molar Refractivity: 81.5302 cm^3
• Polarizability: 30.238693 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 5
• 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%