3,5-dinitro-N-(2-phenylethyl)benzamide

• ChemBase ID: 300378
• Molecular Formular: C15H13N3O5
• Molecular Mass: 315.28082
• Monoisotopic Mass: 315.08552053
• SMILES: c1ccc(cc1)CCNC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: O=C(c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])NCCc1ccccc1
• InChI: InChI=1S/C15H13N3O5/c19-15(16-7-6-11-4-2-1-3-5-11)12-8-13(17(20)21)10-14(9-12)18(22)23/h1-5,8-10H,6-7H2,(H,16,19)
• InChIKey: ZHEGDYUOFFUWED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dinitro-N-(2-phenylethyl)benzamide
• IUPAC Traditional name: 3,5-dinitro-N-(2-phenylethyl)benzamide
• Synonyms: 3,5-Dinitro-N-phenethylbenzamide; 3,5-Dinitro-N-(2-phenylethyl)benzamide

Database IDs

• MDL Number: MFCD00563359

CALCULATED PROPERTIES

• Acid pKa: 12.831877
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9406648
• LogD (pH = 7.4): 2.9406633
• Log P: 2.9406648
• Molar Refractivity: 84.0501 cm^3
• Polarizability: 30.24948 Å^3
• Polar Surface Area: 120.74 Å^2
• Rotatable Bonds: 6
• 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%