N-(4-fluorophenyl)-3-nitrobenzamide

• ChemBase ID: 301729
• Molecular Formular: C13H9FN2O3
• Molecular Mass: 260.2205632
• Monoisotopic Mass: 260.05972038
• SMILES: c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)NC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H9FN2O3/c14-10-4-6-11(7-5-10)15-13(17)9-2-1-3-12(8-9)16(18)19/h1-8H,(H,15,17)
• InChIKey: YPRHMRVPFAHCJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-3-nitrobenzamide
• IUPAC Traditional name: N-(4-fluorophenyl)-3-nitrobenzamide
• Synonyms: N-(4-Fluorophenyl)-3-nitrobenzamide

Database IDs

• CAS Number: 33489-69-9
• MDL Number: MFCD00034540

CALCULATED PROPERTIES

• Acid pKa: 12.166176
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1478167
• LogD (pH = 7.4): 3.1478097
• Log P: 3.1478167
• Molar Refractivity: 69.1326 cm^3
• Polarizability: 24.533337 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• 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%