2-bromopyridin-1-ium-1-olate hydrobromide

• ChemBase ID: 147114
• Molecular Formular: C5H5Br2NO
• Molecular Mass: 254.9073
• Monoisotopic Mass: 252.87378779
• SMILES: c1cc[n+](c(c1)Br)[O-].Br
• Canonical SMILES: Brc1cccc[n+]1[O-].Br
• InChI: InChI=1S/C5H4BrNO.BrH/c6-5-3-1-2-4-7(5)8;/h1-4H;1H
• InChIKey: DKUDDLJCRIFJLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopyridin-1-ium-1-olate hydrobromide
• IUPAC Traditional name: 2-bromopyridin-1-ium-1-olate hydrobromide
• Synonyms: 2-Bromopyridine N-oxide hydrobromide; 2-溴吡啶-N-氧化物 氢溴酸盐

Database IDs

• CAS Number: 206860-49-3
• MDL Number: MFCD00012803
• PubChem SID: 24853923; 162241305
• PubChem CID: 2724242

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.48211133
• LogD (pH = 7.4): 0.48211154
• Log P: 0.48211154
• Molar Refractivity: 34.9639 cm^3
• Polarizability: 12.922172 Å^3
• Polar Surface Area: 25.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H4BrNO · HBr

DETAILS

Sigma Aldrich - 232688

Packaging
1, 5 g in glass bottle