1-Fluoro-5-(trifluoromethyl)pyridin-1-ium-2-sulfonate

Base Information

• Chemical Name: 1-Fluoro-5-(trifluoromethyl)pyridin-1-ium-2-sulfonate
• CAS No.: 147541-08-0
• Molecular Formula: C6H3 F4 N O3 S
• Molecular Weight: 245.15
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID10372184
• Wikidata: Q82159756
• Mol file: 147541-08-0.mol

Synonyms:147541-08-0;1-fluoro-5-(trifluoromethyl)pyridin-1-ium-2-sulfonate;N-Fluoro-5-(trifluoromethyl)pyridinium-2-sulphonate;N-FLUORO-5-(TRIFLUOROMETHYL)PYRIDINIUM-2-SULFONATE;1-fluoro-5-trifluoromethylpyridinium-2-sulfonate;Pyridinium, 1-fluoro-2-sulfo-5-(trifluoromethyl)-, inner salt;SCHEMBL65864;DTXSID10372184;AKOS008901226;FT-0643409;A808662;1-fluoro-5-(trifluoromethyl)pyridinium-2-sulfonate

Chemical Property of 1-Fluoro-5-(trifluoromethyl)pyridin-1-ium-2-sulfonate

Chemical Property:

• Melting Point: 190°C (dec.)
• Refractive Index: ">
• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 69.46000
• Density: g/cm³
• LogP: 1.71040
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 244.97697678
• Heavy Atom Count: 15
• Complexity: 309

Purity/Quality:

97% ^*data from raw suppliers

N-FLUORO-5-(TRIFLUOROMETHYL)PYRIDINIUM-2-SULPHONATE 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 34
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=[N+](C=C1C(F)(F)F)F)S(=O)(=O)[O-]

Technology Process of 1-Fluoro-5-(trifluoromethyl)pyridin-1-ium-2-sulfonate

There total 2 articles about 1-Fluoro-5-(trifluoromethyl)pyridin-1-ium-2-sulfonate 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: 95.0%

5-(trifluoromethyl)pyridine-2-sulfonic acid (147541-04-6) → N-fluoro-5-(trifluoromethyl)-pyridinium-2-sulfonate (147541-08-0)

Guidance literature:

With fluorine; triethylamine; In acetonitrile; bath temperature -20 deg C;

DOI:10.1021/jo00125a049

Reference yield:

2-chloro-5-trifluoromethylpyridine (52334-81-3) → N-fluoro-5-(trifluoromethyl)-pyridinium-2-sulfonate (147541-08-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) Na₂SO₃, 2.) conc. HCl / 1.) EtOH, H₂O, 140 deg C, 10.5 h

2: 95 percent / F₂, Et₃N / acetonitrile / bath temperature -20 deg C

With hydrogenchloride; fluorine; triethylamine; sodium sulfite; In acetonitrile;

DOI:10.1021/jo00125a049

Reference yield: 30.0%

2-amino-3-phenylaminosulfonylcarbamoyl-7-(4-chlorophenyl)-8-(2,6-di-t-butyl-4-methyl)cyclohexyloxycarbonyl-pyrrolo[1,2-a]pyrimidine + N-fluoro-5-(trifluoromethyl)-pyridinium-2-sulfonate (147541-08-0) → 2-amino-3-phenylaminosulfonylcarbamoyl-6-fluoro-7-(4-chlorophenyl)-8-(2,6-di-t-butyl-4-methyl)cyclohexyloxycarbonyl-pyrrolo[1,2-a]pyrimidine

Guidance literature:

In chloroform;

upstream raw materials:

5-(trifluoromethyl)pyridine-2-sulfonic acid

2-chloro-5-trifluoromethylpyridine