Ethyl 1-(3-chlorophenyl)-5-(trifluoromethyl)-1h-pyrazole-4-carboxylate

Base Information

• Chemical Name: Ethyl 1-(3-chlorophenyl)-5-(trifluoromethyl)-1h-pyrazole-4-carboxylate
• CAS No.: 112055-35-3
• Molecular Formula: C13H10ClF3N2O2
• Molecular Weight: 318.67900
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID80398937
• Wikidata: Q82201204
• Mol file: 112055-35-3.mol

Synonyms:112055-35-3;ethyl 1-(3-chlorophenyl)-5-(trifluoromethyl)-1h-pyrazole-4-carboxylate;Ethyl 1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate;Ethyl 1-(3-Chlorophenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylate;DTXSID80398937;AKOS009166972;SS-3704;CS-0329592;ethyl1-(3-chlorophenyl)-5-(trifluoromethyl)-1h-pyrazole-4-carboxylate

Chemical Property of Ethyl 1-(3-chlorophenyl)-5-(trifluoromethyl)-1h-pyrazole-4-carboxylate

Chemical Property:

• Melting Point: 76～78℃
• Boiling Point: 388.9±42.0 °C(Predicted)
• PKA: -6.24±0.12(Predicted)
• PSA: 44.12000
• Density: 1.40±0.1 g/cm3(Predicted)
• LogP: 3.72120
• Storage Temp.: 2-8°C
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 318.0382897
• Heavy Atom Count: 21
• Complexity: 381

Purity/Quality:

98%min ^*data from raw suppliers

Ethyl1-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 1-(3-chlorophenyl)-5-(trifluoromethyl)-1h-pyrazole-4-carboxylate

There total 2 articles about Ethyl 1-(3-chlorophenyl)-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: 64.0%

ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate (571-55-1) + m-chlorophenylhydrazine hydrochloride (2312-23-4) → 1-(3-Chloro-phenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester (112055-35-3)

Guidance literature:

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

Reference yield:

orthoformic acid triethyl ester (122-51-0) + ethyl 4,4,4-trifluoroacetoacetate (372-31-6) + 3-chlorophenyl hydrazine (14763-20-3) → 1-(3-Chloro-phenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester (112055-35-3)

Guidance literature:

orthoformic acid triethyl ester; ethyl 4,4,4-trifluoroacetoacetate; With acetic anhydride; at 130 ℃; for 4h;

3-chlorophenyl hydrazine; In ethanol; at 100 ℃; for 5h;

DOI:10.1021/acs.jafc.0c05702

Reference yield: 61.0%

1-(3-Chloro-phenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester (112055-35-3) → 1-(3-chlorophenyl)-5-(trifluoromethyl)-4-pyrazolecarboxylic acid (98534-82-8)

Guidance literature:

With potassium hydroxide; In ethanol; for 2h; Heating;

upstream raw materials:

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

m-chlorophenylhydrazine hydrochloride

orthoformic acid triethyl ester

ethyl 4,4,4-trifluoroacetoacetate

Downstream raw materials:

1-(3-chlorophenyl)-5-(trifluoromethyl)-4-pyrazolecarboxylic acid