2-fluoro-4-nitrobenzamide

• ChemBase ID: 802910
• Molecular Formular: C7H5FN2O3
• Molecular Mass: 184.1246032
• Monoisotopic Mass: 184.02842025
• SMILES: c1(c(cc(cc1)[N+](=O)[O-])F)C(=O)N
• Canonical SMILES: NC(=O)c1ccc(cc1F)[N+](=O)[O-]
• InChI: InChI=1S/C7H5FN2O3/c8-6-3-4(10(12)13)1-2-5(6)7(9)11/h1-3H,(H2,9,11)
• InChIKey: MPYXSYLXWAVLLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-nitrobenzamide
• IUPAC Traditional name: 2-fluoro-4-nitrobenzamide
• Synonyms: 2-FLUORO-4-NITROBENZAMIDE

Database IDs

• CAS Number: 350-32-3

CALCULATED PROPERTIES

• Acid pKa: 11.640615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.90657246
• LogD (pH = 7.4): 0.9065945
• Log P: 0.9065722
• Molar Refractivity: 41.6733 cm^3
• Polarizability: 14.955203 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%