1-(tert-Butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Base Information

• Chemical Name: 1-(tert-Butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• CAS No.: 142818-02-8
• Molecular Formula: C9H11F3N2O2
• Molecular Weight: 236.194
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID00363248
• Wikidata: Q82146853
• Mol file: 142818-02-8.mol

Synonyms:142818-02-8;1-(tert-Butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;1-tert-butyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid;1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;Bionet2_001446;SCHEMBL573679;DTXSID00363248;HMS1368C01;MFCD04124379;AKOS005069604;CS-0248872;FT-0680034;EN300-41754;A807966;SR-01000307036;11W-0279;J-503664;SR-01000307036-1;1-tert-butyl-5-(trifluoromethyl)-4-pyrazolecarboxylic acid;tert-Butyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid;1-tert-butyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid;1-(tert-Butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid, AldrichCPR

Chemical Property of 1-(tert-Butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Chemical Property:

• Vapor Pressure: 0.000369mmHg at 25°C
• Melting Point: 115-117oC
• Boiling Point: 305oC at 760 mmHg
• Flash Point: 138.3oC
• PSA: 55.12000
• Density: 1.34g/cm3
• LogP: 2.35510
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 236.07726208
• Heavy Atom Count: 16
• Complexity: 286

Purity/Quality:

97% ^*data from raw suppliers

1-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)N1C(=C(C=N1)C(=O)O)C(F)(F)F

Technology Process of 1-(tert-Butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

There total 5 articles about 1-(tert-Butyl)-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: 84.0%

1-(t-butyl)-4-trifluoroacetyl-5-trifluoromethylpyrazole (142809-83-4) → 1-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (142818-02-8)

Guidance literature:

With potassium hydroxide; In ethanol; for 4h; Ambient temperature;

Reference yield: 80.0%

1-tert-butyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester (852691-03-3) → 1-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (142818-02-8)

Guidance literature:

1-tert-butyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester; With lithium hydroxide; water; In methanol; at 20 ℃; for 2 - 4h; Heating / reflux;

With hydrogenchloride; In water; pH=1;

Reference yield:

β,β-bis(trifluoroacetyl)vinyl i-butyl ether → 1-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (142818-02-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 20 percent / Et₃N / acetonitrile / 1 h / Ambient temperature

2: 84 percent / sat. aq. KOH / ethanol / 4 h / Ambient temperature

With potassium hydroxide; triethylamine; In ethanol; acetonitrile;

upstream raw materials:

1-(t-butyl)-4-trifluoroacetyl-5-trifluoromethylpyrazole

1-tert-butyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester

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

4-Ethylthio-1,1,1-trifluoro-3-(trifluoroacetyl)-3-buten-2-one

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