3-Fluoro-4-nitropyridine-N-oxide

Base Information

• Chemical Name: 3-Fluoro-4-nitropyridine-N-oxide
• CAS No.: 769-54-0
• Molecular Formula: C5H3FN2O3
• Molecular Weight: 158.089
• Hs Code.: 2933399990
• European Community (EC) Number: 813-990-1
• DSSTox Substance ID: DTXSID00344032
• Wikidata: Q72475440
• Mol file: 769-54-0.mol

Synonyms:769-54-0;3-Fluoro-4-nitropyridine-N-oxide;3-Fluoro-4-nitropyridine 1-oxide;3-Fluoro-4-nitropyridine N-oxide;3-fluoro-4-nitro-1-oxidopyridin-1-ium;MFCD00234027;Pyridine, 3-fluoro-4-nitro-, 1-oxide;3-fluoro-4-nitro-1-pyridin-1-one;3-Fluoro-4-nitro-1-oxido-pyridin-1-ium;Pyridine,3-fluoro-4-nitro-,1-oxide;3-fluoro-4-nitropyridin-1-ium-1-olate;SCHEMBL1815079;3-fluoro-4-nitropyridine1-oxide;DTXSID00344032;4-nitro-3-fluoropyridine N-oxide;3-fluoro-4-nitropyridine-1-oxide;3-Fluor-4-nitro- pyridin-N-oxid;3-fluoro-4-nitro-pyridine-N-oxide;BBL102689;CL0135;STL556494;AKOS006273061;AM87192;PB24629;AC-23130;AS-14950;SY027868;3-fluoro-1-hydroxy-4-nitro-pyridin-1-ium;FT-0600217;EN300-210124;A838916;J-512505

Chemical Property of 3-Fluoro-4-nitropyridine-N-oxide

Chemical Property:

• Vapor Pressure: 8.3E-07mmHg at 25°C
• Melting Point: 122 °C
• Refractive Index: 1.576
• Boiling Point: 417.9 °C at 760 mmHg
• PKA: -2.08±0.10(Predicted)
• Flash Point: 206.5 °C
• PSA: 71.28000
• Density: 1.56 g/cm³
• LogP: 1.68560
• Storage Temp.: Sealed in dry,Store in freezer, under -20°C
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 158.01277012
• Heavy Atom Count: 11
• Complexity: 160

Purity/Quality:

99% ^*data from raw suppliers

3-Fluoro-4-nitropyridine-N-oxide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C[N+](=CC(=C1[N+](=O)[O-])F)[O-]

Technology Process of 3-Fluoro-4-nitropyridine-N-oxide

There total 4 articles about 3-Fluoro-4-nitropyridine-N-oxide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 51.0%

3-fluoropyridine-1-oxide (695-37-4) → 3-fluoro-4-nitropyridine N-oxide (769-54-0)

Guidance literature:

With nitric acid; In sulfuric acid;

Reference yield: 37.0%

3-Bromo-4-nitropyridine N-oxide (1678-49-5) → 3-fluoro-4-nitropyridine N-oxide (769-54-0)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; dimethyl sulfoxide; at 125 ℃; Temperature;

Reference yield:

3-Fluoropyridine (372-47-4) → 3-fluoro-4-nitropyridine N-oxide (769-54-0)

Guidance literature:

Multi-step reaction with 2 steps

1: acetic acid; sulfuric acid; dihydrogen peroxide / water / 24 h / 85 °C / Inert atmosphere; Reflux

2: sulfuric acid; nitric acid / 4 h / 90 °C

With sulfuric acid; dihydrogen peroxide; nitric acid; acetic acid; In water;

upstream raw materials:

3-fluoropyridine-1-oxide

3-Fluoropyridine

3-Bromo-4-nitropyridine N-oxide

Downstream raw materials:

3-fluoro-pyridin-4-ylamine

4-nitro-3-(4-methoxyphenoxy)pyridine N-oxide

4-nitro-3-phenoxypyridine-N-oxide

4-nitro-3-(2-chlorophenoxy)pyridine N-oxide

Refernces

• 1、 -. "SYNTHESIS OF META-SUBSTITUTED [18F]-3-FLUORO-4-AMINOPYRIDINES BY DIRECT RADIOFLUORINATION OF PYRIDINE N-OXIDES". Paragraph 0054. . Retrieved 2018/01/19.
• 2、 -. "COMPOUNDS AND COMPOSITIONS FOR MODULATING EGFR ACTIVITY". Page/Page column 85; 86. . Retrieved 2014/01/08.