3-(Chloromethyl)-5-(2-(trifluoromethyl)phenyl)-1,2,4-oxadiazole

Base Information

• Chemical Name: 3-(Chloromethyl)-5-(2-(trifluoromethyl)phenyl)-1,2,4-oxadiazole
• CAS No.: 133144-89-5
• Molecular Formula: C₁₀H₆ClF₃N₂O
• Molecular Weight: 262.619
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID50568741
• Wikidata: Q82455085
• Mol file: 133144-89-5.mol

Synonyms:133144-89-5;3-(CHLOROMETHYL)-5-(2-(TRIFLUOROMETHYL)PHENYL)-1,2,4-OXADIAZOLE;3-(chloromethyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;GIQDUNZXUKYGEP-UHFFFAOYSA-N;SCHEMBL9201692;DTXSID50568741;A806567

Chemical Property of 3-(Chloromethyl)-5-(2-(trifluoromethyl)phenyl)-1,2,4-oxadiazole

Chemical Property:

• Boiling Point: 327.8±52.0 °C(Predicted)
• PKA: -3.26±0.44(Predicted)
• PSA: 38.92000
• Density: 1.418±0.06 g/cm3(Predicted)
• LogP: 3.49420
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 262.0120750
• Heavy Atom Count: 17
• Complexity: 264

Purity/Quality:

97% ^*data from raw suppliers

3-(CHLOROMETHYL)-5-(2-(TRIFLUOROMETHYL)PHENYL)-1,2,4-OXADIAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C2=NC(=NO2)CCl)C(F)(F)F

Technology Process of 3-(Chloromethyl)-5-(2-(trifluoromethyl)phenyl)-1,2,4-oxadiazole

There total 2 articles about 3-(Chloromethyl)-5-(2-(trifluoromethyl)phenyl)-1,2,4-oxadiazole 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:

2-trifluoromethylbenzoyl chloride (312-94-7) → 3-Chloromethyl-5-(2-trifluoromethyl-phenyl)-[1,2,4]oxadiazole (133144-89-5)

Guidance literature:

Multi-step reaction with 2 steps

1: K₂CO₃ / acetone / Heating

2: toluene / Heating

With potassium carbonate; In acetone; toluene;

DOI:10.1021/jm00081a006

Reference yield:

C10H8ClF3N2O2 → 3-Chloromethyl-5-(2-trifluoromethyl-phenyl)-[1,2,4]oxadiazole (133144-89-5)

Guidance literature:

In toluene; Heating;

DOI:10.1021/jm00081a006 DOI:10.1016/j.bmcl.2005.10.002

Reference yield:

1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilanyl-ethoxymethoxy)-3,7-dihydro-purine-2,6-dione + 3-Chloromethyl-5-(2-trifluoromethyl-phenyl)-[1,2,4]oxadiazole (133144-89-5) → 1,3-dipropyl-8-{1-[5-(2-trifluoromethyl-phenyl)-[1,2,4]oxadiazol-3-ylmethyl]-1H-pyrazol-4-yl}-7-(2-trimethylsilanyl-ethoxymethoxy)-3,7-dihydro-purine-2,6-dione

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃;

DOI:10.1016/j.bmcl.2005.10.002

upstream raw materials:

2-trifluoromethylbenzoyl chloride

Downstream raw materials:

{4-Oxo-3-[5-(2-trifluoromethyl-phenyl)-[1,2,4]oxadiazol-3-ylmethyl]-3,4-dihydro-phthalazin-1-yl}-acetic acid ethyl ester

{4-Oxo-3-[5-(2-trifluoromethyl-phenyl)-[1,2,4]oxadiazol-3-ylmethyl]-3,4-dihydro-phthalazin-1-yl}-acetic acid