1-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Base Information

• Chemical Name: 1-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• CAS No.: 98534-82-8
• Molecular Formula: C11H6 Cl F3 N2 O2
• Molecular Weight: 290.63
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID20401292
• Wikidata: Q82204363
• Mol file: 98534-82-8.mol

Synonyms:98534-82-8;1-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic Acid;1-(3-Chlorophenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid;SCHEMBL2850399;DTXSID20401292;MFCD03934809;AKOS000202907;BS-41679;3-(2-OXOCYCLODODECYL)PROPANOICACID;CS-0242156;FT-0725896;EN300-24540;W18892;Z199040170;1-(3-chloro-phenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid

Chemical Property of 1-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Chemical Property:

• Vapor Pressure: 2.76E-07mmHg at 25°C
• Melting Point: 153～155℃
• Refractive Index: 1.575
• Boiling Point: 405°C at 760 mmHg
• Flash Point: 198.7°C
• PSA: 55.12000
• Density: 1.56g/cm³
• LogP: 3.24270
• Storage Temp.: 2-8°C
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 290.0069896
• Heavy Atom Count: 19
• Complexity: 353

Purity/Quality:

98%Min ^*data from raw suppliers

1-(3-CHLOROPHENYL)-5-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)Cl)N2C(=C(C=N2)C(=O)O)C(F)(F)F

Technology Process of 1-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

There total 4 articles about 1-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid 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: 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;

Reference yield:

m-chlorophenylhydrazine hydrochloride (2312-23-4) → 1-(3-chlorophenyl)-5-(trifluoromethyl)-4-pyrazolecarboxylic acid (98534-82-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 64 percent / triethylamine / ethanol / -15 deg C - RT, 1 h

2: 61 percent / KOH / ethanol / 2 h / Heating

With potassium hydroxide; triethylamine; In ethanol;

Reference yield:

3-chlorophenyl hydrazine (14763-20-3) → 1-(3-chlorophenyl)-5-(trifluoromethyl)-4-pyrazolecarboxylic acid (98534-82-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: acetic anhydride / 4 h / 130 °C

1.2: 5 h / 100 °C

2.1: lithium hydroxide / tetrahydrofuran; water / 1 h / 80 °C

With acetic anhydride; lithium hydroxide; In tetrahydrofuran; water;

DOI:10.1021/acs.jafc.0c05702

upstream raw materials:

1-(3-Chloro-phenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester

m-chlorophenylhydrazine hydrochloride

3-chlorophenyl hydrazine

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