N-[(4-fluorophenyl)methyl]-3,5-dinitrobenzamide

• ChemBase ID: 300997
• Molecular Formular: C14H10FN3O5
• Molecular Mass: 319.2447032
• Monoisotopic Mass: 319.06044866
• SMILES: c1cc(ccc1CNC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])F
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C14H10FN3O5/c15-11-3-1-9(2-4-11)8-16-14(19)10-5-12(17(20)21)7-13(6-10)18(22)23/h1-7H,8H2,(H,16,19)
• InChIKey: DNTBZEUXYSEVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3,5-dinitrobenzamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3,5-dinitrobenzamide
• Synonyms: N-(4-Fluorobenzyl)-3,5-dinitrobenzamide

Database IDs

• MDL Number: MFCD00751050

CALCULATED PROPERTIES

• Acid pKa: 13.172516
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7947056
• LogD (pH = 7.4): 2.794705
• Log P: 2.7947056
• Molar Refractivity: 79.5115 cm^3
• Polarizability: 28.211586 Å^3
• Polar Surface Area: 120.74 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%