3-[4-(Trifluoromethyl)Phenyl]-1H-Pyrazole

Base Information

• Chemical Name: 3-[4-(Trifluoromethyl)Phenyl]-1H-Pyrazole
• CAS No.: 362601-71-6
• Molecular Formula: C10H7 F3 N2
• Molecular Weight: 212.174
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID60380618
• Wikidata: Q72512515
• Mol file: 362601-71-6.mol

Synonyms:3-[4-(Trifluoromethyl)Phenyl]-1H-Pyrazole;362601-71-6;3-(4-(Trifluoromethyl)phenyl)-1H-pyrazole;5-[4-(trifluoromethyl)phenyl]-1H-pyrazole;5-(4-(trifluoromethyl)phenyl)-1H-pyrazole;3-(4-Trifluoromethylphenyl)pyrazole;3-(4-trifluoromethylphenyl)-1h-pyrazole;1H-Pyrazole, 3-[4-(trifluoromethyl)phenyl]-;-1H-pyrazole;3-[4-(trifluoromethyl)phenyl]pyrazole;5-(4-trifluoromethylphenyl);SCHEMBL1763375;DTXSID60380618;AMY31144;MFCD01569436;3-(4-trifluoromethyl-phenyl) pyrazole;AKOS009158929;AKOS025212299;5-(4-trifluoromethylphenyl)-1H-pyrazole;AC-31976;AS-40044;3-(4-Trifluoromethyl-phenyl)-1H-pyrazole;A6281

Chemical Property of 3-[4-(Trifluoromethyl)Phenyl]-1H-Pyrazole

Chemical Property:

• Vapor Pressure: 0.000746mmHg at 25°C
• Boiling Point: 316.8°C at 760 mmHg
• Flash Point: 145.4°C
• PSA: 28.68000
• Density: 1.327
• LogP: 3.09550
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 212.05613272
• Heavy Atom Count: 15
• Complexity: 209

Purity/Quality:

NLT 98% ^*data from raw suppliers

3-[4-(Trifluoromethyl)phenyl]-1H-pyrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=CC=NN2)C(F)(F)F

Technology Process of 3-[4-(Trifluoromethyl)Phenyl]-1H-Pyrazole

There total 9 articles about 3-[4-(Trifluoromethyl)Phenyl]-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: 79.0%

3-(4-trifluoromethylphenyl)prop-2-yn-1-ol (173546-21-9) → 3-[4-(trifluoromethyl)phenyl]-1H-pyrazole (362601-71-6)

Guidance literature:

With N-chloro-succinimide; toluene-4-sulfonic acid hydrazide; trifluoroacetic acid; In tetrahydrofuran; at 66 ℃; for 5h; Sealed tube;

Reference yield: 77.0%

4-trifluoromethylphenylacetylene (705-31-7) + N-isocyaniminotriphenylphosphorane (73789-56-7) → 5(3)-(4-trifluoromethylphenyl)-1H-pyrazole (1415913-79-9,362601-71-6)

Guidance literature:

With lithium methanolate; water; silver carbonate; molybdenum hexacarbonyl; at 12 ℃; for 60h;

DOI:10.1021/acs.orglett.9b00860

Reference yield: 76.0%

4-trifluoromethylphenylacetylene (705-31-7) + C4H9N2P → 5(3)-(4-trifluoromethylphenyl)-1H-pyrazole (1415913-79-9,362601-71-6)

Guidance literature:

With lithium methanolate; silver carbonate; molybdenum hexacarbonyl; In tetrahydrofuran; water; at 60 ℃; for 12h; Schlenk technique; Inert atmosphere;

DOI:10.1039/c9cc03363g

upstream raw materials:

3-oxo-3-[4-(trifluoromethyl)phenyl]propanal

1-(4-trifluoromethylphenyl)ethanone

4-Iodobenzotrifluoride

3-phenylpyrazole

Downstream raw materials:

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-(4-(trifluoromethyl)phenyl)-1H-pyrazol-1-yl)nicotinamide

3-(4-trifluoromethylphenyl)-1-trityl-1H-pyrazole

6-(trifluoromethyl)-3,4-diphenylpyrazolo[5,1-a]isoquinoline

Refernces

• 1、 -. "Preparation method of pyrazole derivative (by machine translation)". Paragraph 0071-0075. . Retrieved 2019/12/02.
• 2、 Mi, Pengbing,Lang, Jiajia,Lin, Shaojian. "Molybdenum-silver co-catalyzed cycloaddition of alkynes with: N -isocyanoiminotriphenylphosphorane (NIITP): An efficient strategy for the synthesis of monosubstituted pyrazoles". supporting information. p. 7986 - 7989. Retrieved 2019/07/10.