CAS 695-37-4 Pyridine, 3-fluoro-, 1-oxide (HCID 123084)

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Basic information

CAS: 695-37-4
Standard SMILES: [O-][n+]1cccc(F)c1
InChIKey: QVGBDRDOWKIYHK-UHFFFAOYSA-N
Molecular formula: C5H4FNO
Average molar mass: 113.09 g/mol
Monoisotopic mass: 113.02769197

Names & identifiers

Preferred name: Pyridine, 3-fluoro-, 1-oxide
IUPAC: 3-fluoro-1-oxidopyridin-1-ium
English name: 3-Fluoropyridine N-oxide
Molecular formula: C5H4FNO
Molecular weight: 113.09

Names & synonyms

3-Fluoropyridine 1-oxide695-37-43-fluoropyridin-1-ium-1-olatePyridine, 3-fluoro-, 1-oxideDTXSID40219730RefChem:870654DTXCID90142221677-001-33-Fluoropyridine N-oxide3-Fluoropyridine-N-oxide3-fluoro-1-oxidopyridin-1-iumMFCD03095181

Show more names

3-fluoro-1$l^{5}-pyridin-1-one3-fluoro-1-oxido-pyridin-1-ium3-fluoro-1-oxidanidyl-pyridin-1-ium3-FLUOROPYRIDINE N-OXIDE ISO 9001：2015 REACH

3-Fluoropyridine-1-oxide3-Fluoropyridine1-oxide1-oxido-3-fluoropyridine3-fluoro-pyridine 1-oxide3-fluoro-pyridine-1-oxideSCHEMBL506482SCHEMBL1515580SCHEMBL6552079

Database identifiers

CAS: 695-37-4
PubChem CID: 123084
DTXSID: DTXSID40219730
EC Number: 677-001-3
Nikkaji: J946.823D

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 25.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 78.8

Physicochemical properties

Melting point: 65 · 65-68°C
Boiling point: 275 ℃ · 275℃
Density: 1.18 · 1.18
Flash point: 120 ℃ · 120℃
pka: 0.16 · 0.16±0.10(Predicted)
Water Solubility: Slightly soluble in water.
CAS DataBase Reference: 695 · 695-37-4(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (20%): 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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (20%)

Safety data

hs_code: 2933399990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 2 items

Description3-Fluoropyridine N-oxide is an important organic synthetic intermediate and chemical reagent. It introduces a fluorine atom at the meta position of the pyridine ring and activates the entire molecule through the N-oxide group, giving it unique applications in medicinal chemistry, materials science, and radioisotope labeling. It is typically a white or slightly yellow solid used to construct more complex molecular structures.

Uses3-FLUOROPYRIDINE N-OXIDE is utilized as a reagent in organic synthesis, particularly for the preparation of heterocyclic compounds. Known for its mild toxicity and limited environmental impact, 3-Fluoropyridine N-oxide is a favorable choice for various industrial and research applications.