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

• ChemBase ID: 302634
• Molecular Formular: C5H2ClFN2O3
• Molecular Mass: 192.5323832
• Monoisotopic Mass: 191.97379783
• SMILES: c1c[n+](c(c(c1[N+](=O)[O-])F)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc[n+](c(c1F)Cl)[O-]
• InChI: InChI=1S/C5H2ClFN2O3/c6-5-4(7)3(9(11)12)1-2-8(5)10/h1-2H
• InChIKey: IQKSCEDCDQGAAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-fluoro-4-nitropyridin-1-ium-1-olate
• IUPAC Traditional name: 2-chloro-3-fluoro-4-nitropyridin-1-ium-1-olate
• Synonyms: 2-Chloro-3-fluoro-4-nitropyridine N-oxide; 2-氯-3-氟-4-硝基吡啶 氮氧化物

Database IDs

• CAS Number: 101664-56-6
• EC Number: 000-000-0
• MDL Number: MFCD04039346
• Beilstein Number: 4429477

CALCULATED PROPERTIES

• Acid pKa: 15.91058
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.41474485
• LogD (pH = 7.4): 0.41474488
• Log P: 0.41474488
• Molar Refractivity: 38.5562 cm^3
• Polarizability: 13.905735 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-178°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%