1-(4-Chlorophenyl)-5-(trifluoromethyl)-1h-pyrazole-4-carboxylic acid

Base Information

• Chemical Name: 1-(4-Chlorophenyl)-5-(trifluoromethyl)-1h-pyrazole-4-carboxylic acid
• CAS No.: 98534-80-6
• Molecular Formula: C11H6ClF3N2O2
• Molecular Weight: 290.629
• Hs Code.: 2933199090
• European Community (EC) Number: 672-005-1
• DSSTox Substance ID: DTXSID401159648
• Mol file: 98534-80-6.mol

Synonyms:98534-80-6;1-(4-chlorophenyl)-5-(trifluoromethyl)-1h-pyrazole-4-carboxylic acid;2-(4-Chlorophenyl)-3-(Trifluoromethyl)Pyrazole-4-Carboxylic Acid;1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid;2-(4-Chlorophenyl)-3-(trifluoromethyl) pyrazole- 4-carboxylic acid;Maybridge1_004008;SCHEMBL2064195;HMS552O04;DTXSID401159648;2-(4-chlorophenyl)-3-(trifluoromethyl)-2h-pyrazole-4-carboxylic acid;MFCD00068142;1H-Pyrazole-4-carboxylic acid, 1-(4-chlorophenyl)-5-(trifluoromethyl)-;AKOS000200540;PS-7172;CS-0241581;FT-0608623;EN300-23444;W18727;A845871;2-(4-Chlorophenyl)-3-(trifluoromethyl)pyrazole-4-;Z147651958

Chemical Property of 1-(4-Chlorophenyl)-5-(trifluoromethyl)-1h-pyrazole-4-carboxylic acid

Chemical Property:

• Vapor Pressure: 4.3E-06mmHg at 25°C
• Melting Point: 137oC
• Boiling Point: 368.9°C at 760 mmHg
• PKA: 2.71±0.36(Predicted)
• Flash Point: 176.9°C
• PSA: 55.12000
• Density: 1.44g/cm³
• LogP: 3.24270
• 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: 345

Purity/Quality:

99%, ^*data from raw suppliers

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

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1N2C(=C(C=N2)C(=O)O)C(F)(F)F)Cl

Technology Process of 1-(4-Chlorophenyl)-5-(trifluoromethyl)-1h-pyrazole-4-carboxylic acid

There total 7 articles about 1-(4-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: 67.0%

1-(4-Chloro-phenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester (112055-36-4) → 1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (98534-80-6)

Guidance literature:

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

Reference yield:

C12H5ClF6N2O → 1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (98534-80-6)

Guidance literature:

C₁₂H₅ClF₆N₂O; With potassium hydroxide; In 1,4-dioxane; water; for 0.5h; Heating / reflux;

With hydrogenchloride; In 1,4-dioxane; water; at 20 ℃;

Reference yield:

4-chlorophenylhydrazine hydrochloride (1073-70-7) + 3-dimethylaminomethylene-1,1,1,5,5,5-hexafluoropentane-2,4-dione (142503-29-5) → 1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (98534-80-6)

Guidance literature:

4-chlorophenylhydrazine hydrochloride; 3-dimethylaminomethylene-1,1,1,5,5,5-hexafluoropentane-2,4-dione; With triethylamine; In acetonitrile; at 20 ℃; for 16h;

With potassium hydroxide; water; In 1,4-dioxane; for 0.5h; Heating / reflux;

With hydrogenchloride; In 1,4-dioxane; water; at 20 ℃;

upstream raw materials:

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

4-chlorophenylhydrazine hydrochloride

3-dimethylaminomethylene-1,1,1,5,5,5-hexafluoropentane-2,4-dione

N-4-chlorophenylhydrazine

Downstream raw materials:

C₃₀H₂₅ClF₃N₇O₃

1-(4-chloro-phenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid [5-chloro-2-(1H-tetrazol-5-yl)-phenyl]-amide

1-(4-chloro-phenyl)-5-trifluoromethyl-1H-pyrazole-4-carbonyl chloride

1-(4-chlorophenyl)-N-methyl-5-(trifluoromethyl)-1H-4-carboxamide

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