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

Base Information

• Chemical Name: 3-(Chloromethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• CAS No.: 175205-84-2
• Molecular Formula: C10H6ClF3N2O
• Molecular Weight: 262.619
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID40371488
• Wikidata: Q72455471
• Mol file: 175205-84-2.mol

Synonyms:175205-84-2;3-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;3-(Chloromethyl)-5-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazole;3-chloromethyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;3-Chloromethyl-5-(4-(trifluoromethyl)phenyl)-[1,2,4]oxadiazole;SCHEMBL282099;DTXSID40371488;MFCD00173952;AKOS005875540;AS-5734;FT-0613735;A811957;3-chloromethyl-5-(4-trifluoromethyl-phenyl)-[1,2,4]oxadiazole;3-Chloromethyl-5-[4-(trifluoromethyl)phenyl]-1,2,4oxadiazole;3-(Chloromethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole, AldrichCPR

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

Chemical Property:

• Melting Point: 48-50°C
• Boiling Point: 314.5 °C at 760 mmHg
• Flash Point: 144 °C
• PSA: 38.92000
• Density: 1.418 g/cm³
• 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: 256

Purity/Quality:

97% ^*data from raw suppliers

3-(Chloromethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole 95.0% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=NC(=NO2)CCl)C(F)(F)F

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

There total 4 articles about 3-(Chloromethyl)-5-[4-(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-chloro-N-((4-(trifluoromethyl)benzoyl)oxy)acetimidamide → 3-(chloromethyl)-5-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazole (175205-84-2)

Guidance literature:

With acetic acid; at 120 ℃;

DOI:10.1016/j.ejmech.2019.111635

Reference yield:

4-trifluoromethyl-phenyl acetyl chloride (329-15-7) → 3-(chloromethyl)-5-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazole (175205-84-2)

Guidance literature:

Multi-step reaction with 2 steps

1: DIEA / CH₂Cl₂ / 24 h / 20 °C

2: toluene / 24 h / Heating

With N-ethyl-N,N-diisopropylamine; In dichloromethane; toluene;

DOI:10.1016/j.bmcl.2004.11.044

Reference yield:

C10H8ClF3N2O2 (257624-87-6) → 3-(chloromethyl)-5-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazole (175205-84-2)

Guidance literature:

In toluene; for 24h; Heating;

DOI:10.1016/j.bmcl.2004.11.044

upstream raw materials:

C₁₀H₈ClF₃N₂O₂

4-trifluoromethyl-phenyl acetyl chloride

Downstream raw materials:

3-[5-(4-trifluoromethyl-phenyl)-[1,2,4]oxadiazol-3-ylmethoxy]-benzaldehyde

N-{4-[5-(4-trifluoromethyl-phenyl)-[1,2,4]oxadiazol-3-ylmethoxy]-benzyl}-hydroxylamine

N-{3-[5-(4-trifluoromethyl-phenyl)-[1,2,4]oxadiazol-3-ylmethoxy]-benzyl}-hydroxylamine

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