3-bromo-4-nitropyridin-1-ium-1-olate

• ChemBase ID: 88399
• Molecular Formular: C5H3BrN2O3
• Molecular Mass: 218.99292
• Monoisotopic Mass: 217.93270397
• SMILES: [n+]1(ccc(c(c1)Br)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][n+]1ccc(c(c1)Br)[N+](=O)[O-]
• InChI: InChI=1S/C5H3BrN2O3/c6-4-3-7(9)2-1-5(4)8(10)11/h1-3H
• InChIKey: YZQMKADIENBVLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-nitropyridin-1-ium-1-olate
• IUPAC Traditional name: 3-bromo-4-nitropyridin-1-ium-1-olate
• Synonyms: 3-Bromo-4-nitropyridine N-oxide; 3-BroMo-4-nitropyridine 1-oxide; 3-Bromo-4-nitropyridine N-oxide; 3-溴-4-硝基吡啶 N-氧化物

Database IDs

• CAS Number: 1678-49-5
• EC Number: 000-000-0
• MDL Number: MFCD00085925
• Beilstein Number: 150822
• PubChem SID: 162075357
• PubChem CID: 548521

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.20415309
• LogD (pH = 7.4): 0.20415327
• Log P: 0.20415327
• Molar Refractivity: 41.1567 cm^3
• Polarizability: 15.046028 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.74151

PROPERTIES

Physical Property

• Melting Point: 152-154°C; 152-154°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%; 98%; 98+%