N-(2,4-difluorophenyl)-3,5-dinitrobenzamide

• ChemBase ID: 300739
• Molecular Formular: C13H7F2N3O5
• Molecular Mass: 323.2085864
• Monoisotopic Mass: 323.03537678
• SMILES: c1cc(c(cc1F)F)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C13H7F2N3O5/c14-8-1-2-12(11(15)5-8)16-13(19)7-3-9(17(20)21)6-10(4-7)18(22)23/h1-6H,(H,16,19)
• InChIKey: CJEQXOUSAMWFCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-difluorophenyl)-3,5-dinitrobenzamide
• IUPAC Traditional name: N-(2,4-difluorophenyl)-3,5-dinitrobenzamide
• Synonyms: N-(2,4-Difluorophenyl)-3,5-dinitrobenzamide

Database IDs

• MDL Number: MFCD00751590

CALCULATED PROPERTIES

• Acid pKa: 9.557727
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2304668
• LogD (pH = 7.4): 3.2276435
• Log P: 3.2305028
• Molar Refractivity: 76.6737 cm^3
• Polarizability: 26.409775 Å^3
• Polar Surface Area: 120.74 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%