4-nitro-N-[4-(propan-2-yl)phenyl]benzamide

• ChemBase ID: 301486
• Molecular Formular: C16H16N2O3
• Molecular Mass: 284.30984
• Monoisotopic Mass: 284.11609238
• SMILES: CC(C)c1ccc(cc1)NC(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CC(c1ccc(cc1)NC(=O)c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C16H16N2O3/c1-11(2)12-3-7-14(8-4-12)17-16(19)13-5-9-15(10-6-13)18(20)21/h3-11H,1-2H3,(H,17,19)
• InChIKey: ILZBKIQIXKBKNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-N-[4-(propan-2-yl)phenyl]benzamide
• IUPAC Traditional name: N-(4-isopropylphenyl)-4-nitrobenzamide
• Synonyms: N-(4-Isopropylphenyl)-4-nitrobenzamide

Database IDs

• MDL Number: MFCD00595428

CALCULATED PROPERTIES

• Acid pKa: 12.6087265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.250124
• LogD (pH = 7.4): 4.2501216
• Log P: 4.250124
• Molar Refractivity: 83.107 cm^3
• Polarizability: 30.23955 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• 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%