Ethyl 1-phenyl-5-(trifluoromethyl)-1h-pyrazole-4-carboxylate

Base Information

• Chemical Name: Ethyl 1-phenyl-5-(trifluoromethyl)-1h-pyrazole-4-carboxylate
• CAS No.: 112055-34-2
• Molecular Formula: C13H11F3N2O2
• Molecular Weight: 284.238
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID20920655
• Wikidata: Q72476789
• Mol file: 112055-34-2.mol

Synonyms:112055-34-2;ethyl 1-phenyl-5-(trifluoromethyl)-1h-pyrazole-4-carboxylate;Ethyl 2-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate;1-Phenyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester;ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate;ethyl 5-(trifluoromethyl)-1-phenyl-1h-pyrazole-4-carboxylate;SCHEMBL1814204;DTXSID20920655;ETHYL 2-PHENYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXYLATE;MFCD00068138;AKOS009165360;PS-7201;AC-26700;A2226;AM20020203;CS-0308722;FT-0625840;E87390;EN300-128999;Ethyl 1-phenyl-5-trifluoromethyl-1H-pyrazole-4-carboxylate;Ethyl1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate;Ethyl1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;ETHYL2-PHENYL-3-(TRIFLUOROMETHYL)PYRAZOLE-4-CARBOXYLATE;Ethyl 5-(trifluoromethyl)-1-phenyl-1H-pyrazole-4-carboxylate, AldrichCPR

Chemical Property of Ethyl 1-phenyl-5-(trifluoromethyl)-1h-pyrazole-4-carboxylate

Chemical Property:

• Vapor Pressure: 3.23E-05mmHg at 25°C
• Refractive Index: 1.524
• Boiling Point: 355 °C at 760 mmHg
• PKA: -5.86±0.10(Predicted)
• Flash Point: 168.5 °C
• PSA: 44.12000
• Density: 1.3g/cm³
• LogP: 3.06780
• Storage Temp.: 2-8°C
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 284.07726208
• Heavy Atom Count: 20
• Complexity: 343

Purity/Quality:

97% ^*data from raw suppliers

Ethyl1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(N(N=C1)C2=CC=CC=C2)C(F)(F)F

Technology Process of Ethyl 1-phenyl-5-(trifluoromethyl)-1h-pyrazole-4-carboxylate

There total 5 articles about Ethyl 1-phenyl-5-(trifluoromethyl)-1h-pyrazole-4-carboxylate 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: 100.0%

ethyl (2E)-2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate + phenylhydrazine (100-63-0) → ethyl 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate (112055-34-2)

Guidance literature:

In ethanol; at -15 - 20 ℃; for 4h;

Reference yield: 83.2%

ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate (571-55-1) + phenylhydrazine (100-63-0) → ethyl 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate (112055-34-2)

Guidance literature:

In ethanol; for 5h; Reflux;

Reference yield: 78.0%

ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate (571-55-1) + phenylhydrazine hydrochloride (59-88-1) → ethyl 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate (112055-34-2)

Guidance literature:

With triethylamine; In ethanol; -15 deg C - RT, 1 h;

upstream raw materials:

ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate

phenylhydrazine hydrochloride

phenylhydrazine

ethyl 4,4,4-trifluoroacetoacetate

Downstream raw materials:

1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

3-(1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)-7-vinyl-4,5-dihydronaphtho[1,2-c]isoxazole