5-Methyl-1-phenyl-3-(trifluoromethyl)pyrazole

Base Information

• Chemical Name: 5-Methyl-1-phenyl-3-(trifluoromethyl)pyrazole
• CAS No.: 111079-04-0
• Molecular Formula: C11H9 F3 N2
• Molecular Weight: 226.201
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID90382145
• Nikkaji Number: J2.526.312J
• Wikidata: Q82173460
• Mol file: 111079-04-0.mol

Synonyms:111079-04-0;5-methyl-1-phenyl-3-(trifluoromethyl)pyrazole;3-TRIFLUOROMETHYL-5-METHYL-1-(PHENYL)PYRAZOLE;5-methyl-1-phenyl-3-(trifluoromethyl)-1H-pyrazole;1-Phenyl-5-methyl-3-(trifluoromethyl)pyrazole;1-Phenyl-5(3)-methyl-3(5)-(trifluoromethyl)pyrazole;3-Trifluoromethyl-5-methyl-1-phenylpyrazole;SCHEMBL4666357;DTXSID90382145;MFCD00198024;AKOS016015971;1-phenyl-3-(trifiuoromethyl)-5-methylpyrazole;1-phenyl-3-(trifluoromethyl)-5-methylpyrazole;A802289;1-Phenyl-3-(trifluoromethyl)-5-methyl-1H-pyrazole

Chemical Property of 5-Methyl-1-phenyl-3-(trifluoromethyl)pyrazole

Chemical Property:

• Vapor Pressure: 0.0186mmHg at 25°C
• Refractive Index: 1.519
• Boiling Point: 261.6°Cat760mmHg
• PKA: -2.17±0.10(Predicted)
• Flash Point: 112°C
• PSA: 17.82000
• Density: 1.24g/cm³
• LogP: 3.19950
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 226.07178278
• Heavy Atom Count: 16
• Complexity: 236

Purity/Quality:

97% ^*data from raw suppliers

3-TRIFLUOROMETHYL-5-METHYL-1-PHENYLPYRAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=NN1C2=CC=CC=C2)C(F)(F)F

Technology Process of 5-Methyl-1-phenyl-3-(trifluoromethyl)pyrazole

There total 12 articles about 5-Methyl-1-phenyl-3-(trifluoromethyl)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: 77.0%

1,1,1-trifluoro-4-methoxypent-3-en-2-one (135351-20-1,102145-82-4) + 1-phenylsemicarbazide (103-03-7) → 5-methyl-1-phenyl-3-(trifluoromethyl)-1H-pyrazole (111079-04-0)

Guidance literature:

With sulfuric acid; In methanol; at 60 ℃; for 24h; regioselective reaction;

DOI:10.1016/j.tetlet.2012.07.119

Reference yield: 73.0%

1,1,1-Trifluoro-2,4-pentanedione (367-57-7) + phenylhydrazine (100-63-0) → 5-methyl-1-phenyl-3-(trifluoromethyl)-1H-pyrazole (111079-04-0)

Guidance literature:

In various solvent(s); at 20 ℃; for 0.75h;

DOI:10.1021/jo800251g

Reference yield: 51.0%

C11H9F3N2 → 5-methyl-1-phenyl-3-(trifluoromethyl)-1H-pyrazole (111079-04-0)

Guidance literature:

With platinum(IV) chloride; In toluene; at 120 ℃; for 12h; Schlenk technique; Inert atmosphere;

DOI:10.1021/ol502968c

upstream raw materials:

1,1,1-Trifluoro-2,4-pentanedione

phenylhydrazine

(3E)-1,1,1-trifluoro-4-methoxy-pent-3-en-2-one

1,1,1-trifluoro-4-methoxypent-3-en-2-one

Downstream raw materials:

1-phenyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl chloride

1-phenyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

1-Phenyl-3-trifluoromethyl-5-trimethylsilanylmethyl-1H-pyrazole

1-(o-trimethylsilylphenyl)-5-(trimethylsilylmethyl)pyrazole