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

• ChemBase ID: 301645
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: c1ccc(cc1)CCNC(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])NCCc1ccccc1
• InChI: InChI=1S/C15H14N2O3/c18-15(13-6-8-14(9-7-13)17(19)20)16-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,16,18)
• InChIKey: NPTZNBFQWMQHKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00420506

CALCULATED PROPERTIES

• Acid pKa: 13.869405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0006804
• LogD (pH = 7.4): 3.0006804
• Log P: 3.0006807
• Molar Refractivity: 76.7254 cm^3
• Polarizability: 28.299335 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%