1-phenyl-5-(trifluoromethyl)-1H-pyrazole

Base Information

• Chemical Name: 1-phenyl-5-(trifluoromethyl)-1H-pyrazole
• CAS No.: 333363-79-4
• Molecular Formula: C10H7F3N2
• Molecular Weight: 212.174
• DSSTox Substance ID: DTXSID10573694
• Nikkaji Number: J1.803.143D
• Wikidata: Q82462497
• Mol file: 333363-79-4.mol

Synonyms:1-phenyl-5-(trifluoromethyl)-1H-pyrazole;333363-79-4;1-phenyl-5-(trifluoromethyl)pyrazole;1-phenyl-5-trifluoromethyl-1h-pyrazole;5-trifluoromethyl-1-phenyl-1h-pyrazole;SCHEMBL4988967;DTXSID10573694;BLXJKGWWZMVMKJ-UHFFFAOYSA-N;AKOS015901515;BS-28371;A5949

Chemical Property of 1-phenyl-5-(trifluoromethyl)-1H-pyrazole

Chemical Property:

• PSA: 17.82000
• LogP: 2.89110
• Storage Temp.: 2-8°C
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 212.05613272
• Heavy Atom Count: 15
• Complexity: 211

Purity/Quality:

97% ^*data from raw suppliers

1-Phenyl-5-(trifluoromethyl)-1H-pyrazole 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-phenyl-5-(trifluoromethyl)-1H-pyrazole

There total 6 articles about 1-phenyl-5-(trifluoromethyl)-1H-pyrazole 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: 87.0%

phenylhydrazine (100-63-0) + 1,1,1-trifluoro-4-methoxy-but-3-en-2-one → 1-phenyl-5-trifluoromethyl-1H-pyrazole (333363-79-4)

Guidance literature:

With carbon dioxide; at 65 ℃; for 0.75h; under 90009 Torr; Temperature; Pressure;

DOI:10.3998/ark.5550190.p008.024

Reference yield: 79.0%

(E)-4-Ethoxy-1,1,1-trifluoro-3-buten-2-one (59938-06-6) + phenylhydrazine (100-63-0) → 1-phenyl-5-trifluoromethyl-1H-pyrazole (333363-79-4)

Guidance literature:

In ethanol; for 24h; Heating;

DOI:10.1016/S0022-1139(00)00348-1

Reference yield:

4-ethoxy-1,1,1-trifluoro-3-butene-2-one (59938-06-6,17129-06-5) + 1-phenylsemicarbazide (103-03-7) → 3-(trifluoromethyl)-1-phenyl-1H-pyrazole (99498-65-4) + 1-phenyl-5-trifluoromethyl-1H-pyrazole (333363-79-4)

Guidance literature:

With sulfuric acid; In methanol; at 60 ℃; for 24h; Overall yield = 50 %; regioselective reaction;

DOI:10.1016/j.tetlet.2012.07.119

upstream raw materials:

(E)-4-Ethoxy-1,1,1-trifluoro-3-buten-2-one

phenylhydrazine

4-ethoxy-1,1,1-trifluoro-3-butene-2-one

1-phenylsemicarbazide

Downstream raw materials:

4-bromo-1-phenyl-5-trifluoromethyl-1H-pyrazole

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

4-bromo-1-phenyl-5-trifluoromethyl-3-pyrazolecarboxylic acid