N-(2-ethylhexyl)-4-nitrobenzamide

• ChemBase ID: 301687
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: CCCCC(CC)CNC(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCCCC(CNC(=O)c1ccc(cc1)[N+](=O)[O-])CC
• InChI: InChI=1S/C15H22N2O3/c1-3-5-6-12(4-2)11-16-15(18)13-7-9-14(10-8-13)17(19)20/h7-10,12H,3-6,11H2,1-2H3,(H,16,18)
• InChIKey: XYLYSNQGXATQBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylhexyl)-4-nitrobenzamide
• IUPAC Traditional name: N-(2-ethylhexyl)-4-nitrobenzamide
• Synonyms: N-(2-Ethylhexyl)-4-nitrobenzamide

Database IDs

• CAS Number: 154702-08-6
• MDL Number: MFCD00709791

CALCULATED PROPERTIES

• Acid pKa: 13.870151
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.010124
• LogD (pH = 7.4): 4.010124
• Log P: 4.010124
• Molar Refractivity: 79.506 cm^3
• Polarizability: 29.757982 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 8
• 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%