CAS 443956-08-9 6-Bromo-2-nitropyridin-3-ol (HCID 21873808)

Substructure search Find similar structures

Basic information

CAS: 443956-08-9
Standard SMILES: O=[N+]([O-])c1nc(Br)ccc1O
InChIKey: GSGNTVQLHGOEMB-UHFFFAOYSA-N
Molecular formula: C5H3BrN2O3
Average molar mass: 218.99 g/mol
Monoisotopic mass: 217.93270406

Names & identifiers

Preferred name: 6-Bromo-2-nitropyridin-3-ol
IUPAC: 6-bromo-2-nitropyridin-3-ol
English name: 6-Bromo-2-nitro-pyridin-3-ol
Molecular formula: C5H3BrN2O3
Molecular weight: 218.99

Names & synonyms

6-Bromo-2-nitropyridin-3-ol443956-08-9DTXSID00619212RefChem:307451DTXCID60569966807-253-36-BROMO-2-NITRO-PYRIDIN-3-OLMFCD092612046-Bromo-3-hydroxy-2-nitropyridine2-BROMO-5-HYDROXY-6-NITROPYRIDINE6-bromo-2-nitro-3-pyridinol3-Pyridinol, 6-bromo-2-nitro-

Show more names

2-broMo-6-nitropyridin-3-ol6-Bromo-2-nitro-pyridine-3-olPYRIDINE DERIVATIVE443956-08-92-nitro-3-hydroxy-6-broMopyridine6-Bromo-3-hydroxy-2-nitropyridine 97%

SCHEMBL1809848SCHEMBL5149307SCHEMBL19122111SCHEMBL30152695GSGNTVQLHGOEMB-UHFFFAOYSA-NALBB-033958SBB055611AKOS015920201

Database identifiers

CAS: 443956-08-9
PubChem CID: 21873808
DTXSID: DTXSID00619212
EC Number: 807-253-3

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 78.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 160

Physicochemical properties

Boiling point: 413 · 413.0±40.0 °C(Predicted)
Density: 2.006 · 2.006±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: -1.31 · -1.31±0.10(Predicted)
Appearance: Light yellow to yellow Solid
InChI: InChI=1S/C5H3BrN2O3/c6-4-2-1-3(9)5(7-4)8(10)11/h1-2,9H
InChIKey: GSGNTVQLHGOEMB-UHFFFAOYSA-N
SMILES: C1([N+]([O-])=O)=NC(Br)=CC=C1O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 332 · H332-H315-H302-H319-H312-H335
Precautionary statements: 280 · P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P
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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2933399990
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H332-H315-H302-H319-H312-H335
Precautionary statements: P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications · 1 item

Uses6-Bromo-2-nitropyridin-3-ol acts as a reagent for the synthesis of oxabicyclooctane-linked novel bacterial topoisomerase inhibitors as broad spectrum antibacterial agents. Also, functions as a reagent for the preparation of α-styrylpyridines via palladium-catalyzed coupling of N-tosylhydrazones with halopyridines, and their antitumor activity.