3-(Trifluoromethyl)pyrazole

Base Information

• Chemical Name: 3-(Trifluoromethyl)pyrazole
• CAS No.: 20154-03-4
• Molecular Formula: C4H3F3N2
• Molecular Weight: 136.076
• Hs Code.: 29331990
• European Community (EC) Number: 628-556-5
• DSSTox Substance ID: DTXSID00942198
• Nikkaji Number: J1.026.881H,J601.181K
• Wikidata: Q72512610
• Mol file: 20154-03-4.mol

Synonyms:3-(Trifluoromethyl)pyrazole;20154-03-4;5-(trifluoromethyl)-1H-pyrazole;3-(trifluoromethyl)-1H-pyrazole;1087160-38-0;3-trifluoromethyl-1h-pyrazole;1H-Pyrazole, 3-(trifluoromethyl)-;5-Trifluoromethyl-1H-pyrazole;MFCD00115018;3-Trifluoromethylpyrazole;trifluoromethylpyrazole;3-trifluoromethylpyrazol;3-trifluromethyl-pyrazol;5-trifluoromethylpyrazole;3-trifluoromethyl pyrazole;3-trifluoromethyl-pyrazole;3-(trifluormethyl)-pyrazole;3-(trifluoromethyl)-pyrazole;SCHEMBL158876;3-(trifluoromethyl)1H-pyrazole;5-(triluoromethyl)-1H-pyrazole;AMY5400;DTXSID00942198;CHEBI:195142;NGPXSYIDYQBESH-UHFFFAOYSA-N;3- (trifluoromethyl)-1H-pyrazole;3-(Trifluoromethyl)pyrazole, 99%;BCP26510;BBL104324;MFCD09860582;STK349510;AKOS000309306;AKOS016000647;AB03471;AC-4792;CS-W009187;PS-9117;SY008142;A4396;AM20090148;FT-0613958;T2765;EN300-42356;A895202;W-206487;Z56761682

Chemical Property of 3-(Trifluoromethyl)pyrazole

Chemical Property:

• Appearance/Colour: Colorless to light yellow liquid
• Vapor Pressure: 0.291mmHg at 25°C
• Melting Point: 45-47 °C(lit.)
• Refractive Index: 1.444
• Boiling Point: 177.7 °C at 760 mmHg
• PKA: 10.56±0.10(Predicted)
• Flash Point: 61.3 °C
• PSA: 28.68000
• Density: 1.44 g/cm₃
• LogP: 1.42850
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 136.02483259
• Heavy Atom Count: 9
• Complexity: 101

Purity/Quality:

99% ^*data from raw suppliers

3-(Trifluoromethyl)pyrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(NN=C1)C(F)(F)F
• Uses: 3-(Trifluoromethyl)pyrazole was determined to be a small compound inhibitor of human FATP2. 3-(Trifluoromethyl)pyrazole may be used in copper-catalyzed pyrazole N-arylation. It may be used in the synthesis of sodium hydridotris(1H-3-trifluoromethylpyrazol-1-yl)borate by heating with sodium borohydride.

Technology Process of 3-(Trifluoromethyl)pyrazole

There total 2 articles about 3-(Trifluoromethyl)pyrazole 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:

α,α,α-trifluorotoluene (98-08-8) → formic acid (64-18-6) + 3-(trifluoromethyl)pyrazole (20154-03-4) + 3-Trifluoromethylphenol (98-17-9) + 4-(trifluoromethyl)pyridazine (132537-44-1) + 3-(trifluoromethyl)pyridazine (132537-43-0) + 5-(trifluoromethyl)-1H-pyrazole (20154-03-4)

Guidance literature:

With ozone; hydrazine; at 21.9 ℃; for 0.833333h; Product distribution; different reagent concentrations, times;

Reference yield:

α,α,α-trifluorotoluene (98-08-8) → formic acid (64-18-6) + 3-(trifluoromethyl)pyrazole (20154-03-4) + 3-Trifluoromethylphenol (98-17-9) + 4-(trifluoromethyl)pyridazine (132537-44-1) + 3-(trifluoromethyl)pyridazine (132537-43-0) + 5-(trifluoromethyl)-1H-pyrazole (20154-03-4)

Guidance literature:

With ozone; hydrazine; at 21.9 ℃; for 0.833333h; Product distribution; different reagent concentrations, times;

Reference yield: 99.0%

N,N-dibenzyl-p-iodobenzenesulfonamide (428486-70-8) + 3-(trifluoromethyl)pyrazole (20154-03-4) → N,N-dibenzyl-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide (1342899-83-5)

Guidance literature:

With copper(l) iodide; caesium carbonate; In N,N-dimethyl-formamide; at 130 ℃; for 24h;

DOI:10.1016/j.tet.2020.131680

upstream raw materials:

α,α,α-trifluorotoluene

Downstream raw materials:

3-fluoro-1-nitro-4-(1H-3-trifluoromethyl-pyrazol-1-yl)benzene

4'-oxazol-2-yl-2'-(3-trifluoromethyl-pyrazol-1-ylmethyl)-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-(2-methoxy-ethoxymethyl)-amide

Acetic acid (1S,2S,3R,5S,6R)-2-acetoxy-3,5-diazido-6-(3-trifluoromethyl-pyrazol-1-ylmethoxy)-cyclohexyl ester

3-(trifluoromethyl)-1-phenyl-1H-pyrazole

Refernces

N-Arylation of nitrogen heterocycles with 2,4-difluoroiodobenzene

10.1016/j.tet.2008.11.036

The research primarily focuses on the arylation reactions of NH-heterocycles, such as pyrazole, 3-(trifluoromethyl)pyrazole, imidazole, and pyrrole, with 2,4-difluoroiodobenzene, facilitated by both copper catalysis and SNAr reactions. The study aims to explore the regioselective reactions and multiple substitutions to synthesize a range of new N-arylated heterocycle derivatives. The reactants include various NH-heterocycles and 2,4-difluoroiodobenzene, with copper catalysts like Cu2O and ligands such as salicylaldoxime utilized in some reactions. The analyses involved the use of 1H, 13C, and 19F NMR spectroscopy, IR spectroscopy, and mass spectrometry to determine the structures and purities of the synthesized compounds, along with X-ray crystallography for certain products to confirm their regiochemistry. The research also includes a Suzuki–Miyaura reaction to extend the utility of the synthesized arylation products.

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