3-Fluoro-4-nitropyridin-1-ium-1-olate

HCID 594028

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 769-54-0
Standard SMILES: O=[N+]([O-])c1cc[n+]([O-])cc1F
InChIKey: QHWIGULJOZAPAQ-UHFFFAOYSA-N
Molecular formula: C5H3FN2O3
Average molar mass: 158.09 g/mol
Monoisotopic mass: 158.01277018

Names & identifiers

Preferred name: 3-Fluoro-4-nitropyridin-1-ium-1-olate
IUPAC: 3-fluoro-4-nitro-1-oxidopyridin-1-ium
English name: 3-Fluoro-4-nitropyridine-N-oxide
Molecular formula: C5H3FN2O3
Molecular weight: 158.09

Names & synonyms

3-fluoro-4-nitropyridin-1-ium-1-olatePyridine, 3-fluoro-4-nitro-, 1-oxideRefChem:501801813-990-1769-54-03-Fluoro-4-nitropyridine-N-oxide3-Fluoro-4-nitropyridine 1-oxide3-Fluoro-4-nitropyridine N-oxide3-fluoro-4-nitro-1-oxidopyridin-1-ium3-Fluoro-4-nitro-1-oxido-pyridin-1-iumMFCD002340273-Fluor-4-nitro- pyridin-N-oxid

Show more names

3-fluoro-4-nitro-, 1-oxideFLUORO-4-NITROPYRIDINE N-OXIDE3-Fluoro-4-nitropyridine-N-oxide 98%3-fluoro-4-nitro-1$l^{5}-pyridin-1-one3-FLUORO-4-NITROPYRIDINE-N-OXIDE ISO 9001：2015 REACH

SY0278683-fluoro-4-nitropyridine-1-oxide3-fluoro-4-nitro-1-pyridin-1-onePyridine,3-fluoro-4-nitro-,1-oxide4-nitro-3-flA838916SCHEMBL18150793-fluoro-4-nitropyridine1-oxide

Database identifiers

CAS: 769-54-0
PubChem CID: 594028
DTXSID: DTXSID00344032
EC Number: 813-990-1
Nikkaji: J3.593.117A

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 71.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 160

Physicochemical properties

Melting point: 122 ℃ · 122℃
Boiling point: 417.9 · 417.9±25.0 °C(Predicted)
Density: 1.56 · 1.56
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
pka: -2.08 · -2.08±0.10(Predicted)
form: woolen crystalline needles
color: Lemon, tiny
InChI: InChI=1S/C5H3FN2O3/c6-4-3-7(9)2-1-5(4)8(10)11/h1-3H
InChIKey: QHWIGULJOZAPAQ-UHFFFAOYSA-N
SMILES: C1[N+]([O-])=CC=C([N+]([O-])=O)C=1F
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (66.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (66.7%)

Safety data

hs_code: 2933399990
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses3-Fluoro-N-oxy-4-nitropyridine is a heterocyclic derivative and an important intermediate for the synthesis of novel pesticides and pharmaceuticals containing pyridine groups.