3-fluoro-4-nitropyridin-1-ium-1-olate

• ChemBase ID: 67667
• Molecular Formular: C5H3FN2O3
• Molecular Mass: 158.0873232
• Monoisotopic Mass: 158.01277019
• SMILES: c1c(c(cc[n+]1[O-])[N+](=O)[O-])F
• Canonical SMILES: [O-][n+]1ccc(c(c1)F)[N+](=O)[O-]
• InChI: InChI=1S/C5H3FN2O3/c6-4-3-7(9)2-1-5(4)8(10)11/h1-3H
• InChIKey: QHWIGULJOZAPAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-nitropyridin-1-ium-1-olate
• IUPAC Traditional name: 3-fluoro-4-nitropyridin-1-ium-1-olate
• Synonyms: 3-Fluoro-4-nitropyridine N-oxide

Database IDs

• CAS Number: 769-54-0
• MDL Number: MFCD00234027
• PubChem SID: 162033402
• PubChem CID: 594028

CALCULATED PROPERTIES

• Acid pKa: 14.369067
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.42189753
• LogD (pH = 7.4): -0.4218974
• Log P: -0.4218974
• Molar Refractivity: 33.7503 cm^3
• Polarizability: 11.795609 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%