3-bromopyridin-1-ium-1-olate hydrochloride

• ChemBase ID: 78130
• Molecular Formular: C5H5BrClNO
• Molecular Mass: 210.4563
• Monoisotopic Mass: 208.92430347
• SMILES: [n+]1(cc(ccc1)Br)[O-].Cl
• Canonical SMILES: [O-][n+]1cccc(c1)Br.Cl
• InChI: InChI=1S/C5H4BrNO.ClH/c6-5-2-1-3-7(8)4-5;/h1-4H;1H
• InChIKey: VJMWFTNOBOUFRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopyridin-1-ium-1-olate hydrochloride
• IUPAC Traditional name: 3-bromopyridin-1-ium-1-olate hydrochloride
• Synonyms: 3-Bromopyridine N-oxide hydrochloride

Database IDs

• CAS Number: 63785-86-4
• PubChem SID: 162042951
• PubChem CID: 11499462

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.2641659
• LogD (pH = 7.4): 0.26416904
• Log P: 0.2641691
• Molar Refractivity: 35.2134 cm^3
• Polarizability: 12.871301 Å^3
• Polar Surface Area: 25.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-181°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Toxic