3-(3-(Trifluoromethyl)phenyl)-1H-1,2,4-triazole

Base Information

• Chemical Name: 3-(3-(Trifluoromethyl)phenyl)-1H-1,2,4-triazole
• CAS No.: 118863-63-1
• Molecular Formula: C₉H₆F₃N₃
• Molecular Weight: 213.162
• DSSTox Substance ID: DTXSID701243597
• Mol file: 118863-63-1.mol

Synonyms:3-(3-(Trifluoromethyl)phenyl)-1H-1,2,4-triazole;118863-63-1;SCHEMBL7864145;SCHEMBL12130535;DXALDAXWNOVMSZ-UHFFFAOYSA-N;DTXSID701243597;5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

Chemical Property of 3-(3-(Trifluoromethyl)phenyl)-1H-1,2,4-triazole

Chemical Property:

• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 213.05138169
• Heavy Atom Count: 15
• Complexity: 219

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)C(F)(F)F)C2=NC=NN2

Technology Process of 3-(3-(Trifluoromethyl)phenyl)-1H-1,2,4-triazole

There total 3 articles about 3-(3-(Trifluoromethyl)phenyl)-1H-1,2,4-triazole 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: 9.6%

formic acid (64-18-6) + 3-trifluoromethylbenzonitrile (368-77-4) → C9H6F3N3 (118863-63-1)

Guidance literature:

With hydrazine hydrate; at 110 ℃; for 12h;

Reference yield:

3-diazo-3H-[1,2,4]triazole (64781-78-8) + α,α,α-trifluorotoluene (98-08-8) → 5-(4-Trifluoromethyl-phenyl)-1H-[1,2,4]triazole (95728-16-8) + 5-(3-Trifluoromethyl-phenyl)-1H-[1,2,4]triazole (118863-63-1)

Guidance literature:

at 0 - 10 ℃; Irradiation;

DOI:10.1016/S0040-4039(00)95476-5

Reference yield:

3-diazo-3H-[1,2,4]triazole (64781-78-8) + α,α,α-trifluorotoluene (98-08-8) → 3-bromo-4-phenyl-4H-1,2,4-triazole (118863-80-2) + 5-(4-Trifluoromethyl-phenyl)-1H-[1,2,4]triazole (95728-16-8) + 5-(3-Trifluoromethyl-phenyl)-1H-[1,2,4]triazole (118863-63-1) + 3-bromo-1-phenyl-1H-1,2,4-triazole (56617-00-6)

Guidance literature:

at 80 ℃; Further byproducts given;

DOI:10.1016/S0040-4039(00)95476-5

upstream raw materials:

3-diazo-3H-[1,2,4]triazole

α,α,α-trifluorotoluene

formic acid

3-trifluoromethylbenzonitrile