4-Bromopyridin-1-ium-1-olate

HCID 139708CAS 14248-50-1

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Basic information

Standard SMILES: [O-][n+]1ccc(Br)cc1
InChIKey: ZRXLKDCFWJECNO-UHFFFAOYSA-N
Molecular formula: C5H4BrNO
Average molar mass: 174 g/mol
Monoisotopic mass: 172.94762585

Names & identifiers

Preferred name: 4-Bromopyridin-1-ium-1-olate
IUPAC: 4-bromo-1-oxidopyridin-1-ium
English name: 4-Bromopyridine N-Oxide
Molecular formula: C5H4BrNO
Molecular weight: 174

Names & synonyms

4-bromopyridin-1-ium-1-olateRefChem:520553866-511-34-Bromopyridine 1-oxide14248-50-14-BROMOPYRIDINE N-OXIDE4-bromo-1-oxidopyridin-1-iumPyridine, 4-bromo-, 1-oxide4-Bromopyridine-N-oxideMFCD002340394-BROMOPYRIDINEN-OXIDE4-BROMO-PYRIDINE 1-OXIDE

Show more names

NSC 1112824-Bromopyridine N-Oxide ISO 9001：2015 REACH

Pyridine,4-bromo-,1-oxide4-Bromopyridine 1-Oxide; 4-Bromopyridine Oxide; NSC 111282;Pyridine, 4-bromo-,1-oxideNSC1112824-Bromopyridine Oxide4-Bromopyridine1-oxide4-bromopyridine-1-oxide4-bromo-pyridine-1-oxide

Database identifiers

CAS: 14248-50-1
PubChem CID: 139708
DTXSID: DTXSID60162057
EC Number: 866-511-3
Nikkaji: J702.063E

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 25.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 70.8

Physicochemical properties

Melting point: 163 ℃ · 163℃ (Decomposition)
Boiling point: 336.2 · 336.2±15.0 °C(Predicted)
Density: 1.66 · 1.66±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Dimethyl Sulfoxide, Methanol
form: Solid
pka: 0 · 0+-.0.10(Predicted)
color: Red-Brown
CAS DataBase Reference: 14248 · 14248-50-1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H315-H302+H312+H332
Precautionary statements: 280 · P280-P301+P312-P362+P364
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.