2-fluoro-6-nitro-N-phenylbenzamide

• ChemBase ID: 53682
• Molecular Formular: C13H9FN2O3
• Molecular Mass: 260.2205632
• Monoisotopic Mass: 260.05972038
• SMILES: C(=O)(c1c(cccc1[N+](=O)[O-])F)Nc1ccccc1
• Canonical SMILES: O=C(c1c(F)cccc1[N+](=O)[O-])Nc1ccccc1
• InChI: InChI=1S/C13H9FN2O3/c14-10-7-4-8-11(16(18)19)12(10)13(17)15-9-5-2-1-3-6-9/h1-8H,(H,15,17)
• InChIKey: GQVRPSFDUVNMDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-nitro-N-phenylbenzamide
• IUPAC Traditional name: 2-fluoro-6-nitro-N-phenylbenzamide
• Synonyms: 2-Fluoro-6-nitro-N-phenylbenzamide; 2-Fluoro-6-nitro-N-phenylbenzamide

Database IDs

• MDL Number: MFCD16875530
• PubChem SID: 162058445
• PubChem CID: 53435089

CALCULATED PROPERTIES

• Acid pKa: 10.403682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1478117
• LogD (pH = 7.4): 3.1474078
• Log P: 3.1478167
• Molar Refractivity: 69.1326 cm^3
• Polarizability: 24.539133 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-168°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%