4-fluoro-3-nitrobenzamide

• ChemBase ID: 815580
• Molecular Formular: C7H5FN2O3
• Molecular Mass: 184.1246032
• Monoisotopic Mass: 184.02842025
• SMILES: c1(cc(c(cc1)F)[N+](=O)[O-])C(=O)N
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1F)C(=O)N
• InChI: InChI=1S/C7H5FN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)
• InChIKey: XQKXDVBKKZWIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-nitrobenzamide
• IUPAC Traditional name: 4-fluoro-3-nitrobenzamide
• Synonyms: 4-fluoro-3-nitrobenzamide

Database IDs

• CAS Number: 349-02-0

CALCULATED PROPERTIES

• Acid pKa: 13.071825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.90657187
• LogD (pH = 7.4): 0.90657306
• Log P: 0.9065722
• Molar Refractivity: 41.6733 cm^3
• Polarizability: 14.953745 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%