2-bromo-4-nitropyridin-1-ium-1-olate

• ChemBase ID: 302633
• Molecular Formular: C5H3BrN2O3
• Molecular Mass: 218.99292
• Monoisotopic Mass: 217.93270397
• SMILES: c1c[n+](c(cc1[N+](=O)[O-])Br)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc[n+](c(c1)Br)[O-]
• InChI: InChI=1S/C5H3BrN2O3/c6-5-3-4(8(10)11)1-2-7(5)9/h1-3H
• InChIKey: IRBDHXCXCSFNEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-nitropyridin-1-ium-1-olate
• IUPAC Traditional name: 2-bromo-4-nitropyridin-1-ium-1-olate
• Synonyms: 2-Bromo-4-nitropyridine N-oxide; 2-BroMo-4-nitropyridine 1-oxide; 2-溴-4-硝基吡啶氧化物

Database IDs

• CAS Number: 52092-43-0
• EC Number: 000-000-0
• MDL Number: MFCD00160743
• Beilstein Number: 145698

CALCULATED PROPERTIES

• Acid pKa: 16.64237
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.42209566
• LogD (pH = 7.4): 0.42209575
• Log P: 0.42209575
• Molar Refractivity: 40.9387 cm^3
• Polarizability: 15.08908 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-146°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%