2-(bromomethyl)-3-hydroxypyridin-1-ium bromide

• ChemBase ID: 302603
• Molecular Formular: C6H7Br2NO
• Molecular Mass: 268.93388
• Monoisotopic Mass: 266.88943785
• SMILES: c1cc(c([nH+]c1)CBr)O.[Br-]
• Canonical SMILES: BrCc1[nH+]cccc1O.[Br-]
• InChI: InChI=1S/C6H6BrNO.BrH/c7-4-5-6(9)2-1-3-8-5;/h1-3,9H,4H2;1H
• InChIKey: YEZLFBCEZYSGQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-3-hydroxypyridin-1-ium bromide
• IUPAC Traditional name: 2-(bromomethyl)-3-hydroxypyridin-1-ium bromide
• Synonyms: 2-Bromomethyl-3-hydroxypyridine hydrobromide; 2-溴甲基-3-羟基吡啶 氢溴化物

Database IDs

• CAS Number: 87440-88-8
• EC Number: 000-000-0
• MDL Number: MFCD00466476
• Beilstein Number: 3699680

CALCULATED PROPERTIES

• Acid pKa: 8.410616
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.2711475
• LogD (pH = 7.4): 1.2660681
• Log P: 1.3062173
• Molar Refractivity: 39.7184 cm^3
• Polarizability: 14.928113 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-193°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3263
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98+%