4-fluoro-N-methoxy-3-nitrobenzamide

• ChemBase ID: 815581
• Molecular Formular: C8H7FN2O4
• Molecular Mass: 214.1505832
• Monoisotopic Mass: 214.03898493
• SMILES: c1(cc(c(cc1)F)[N+](=O)[O-])C(=O)NOC
• Canonical SMILES: CONC(=O)c1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C8H7FN2O4/c1-15-10-8(12)5-2-3-6(9)7(4-5)11(13)14/h2-4H,1H3,(H,10,12)
• InChIKey: SNLCZVKLSOXOHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 348165-46-8

CALCULATED PROPERTIES

• Acid pKa: 9.778588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.281331
• LogD (pH = 7.4): 1.2797458
• Log P: 1.2813512
• Molar Refractivity: 47.9202 cm^3
• Polarizability: 17.530756 Å^3
• Polar Surface Area: 81.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%