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

Base Information

• Chemical Name: 5-(Chloromethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• CAS No.: 844498-80-2
• Molecular Formula: C10H6ClF3N2O
• Molecular Weight: 262.619
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID60382374
• Wikidata: Q82173707
• Mol file: 844498-80-2.mol

Synonyms:5-(chloromethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;844498-80-2;5-(Chloromethyl)-3-(3-(trifluoromethyl)phenyl)-1,2,4-oxadiazole;SCHEMBL2245424;DTXSID60382374;SQEQCLQTYOGYPH-UHFFFAOYSA-N;MFCD06200906;STK985627;AKOS000200441;AB23073;BB 0242361;EN300-26249;10X-0355;Z221503654;5-Chloromethyl-3-(3-trifluoromethyl-phenyl)-[1 ,2,4]oxadiazole

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

Chemical Property:

• Boiling Point: 87-90/0.2mm
• PSA: 38.92000
• 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:

98%min ^*data from raw suppliers

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

Safty Information:

• Hazard Codes: C

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)C(F)(F)F)C2=NOC(=N2)CCl

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

There total 4 articles about 5-(Chloromethyl)-3-[3-(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:

3-trifluoromethylbenzonitrile (368-77-4) → 5-(chloromethyl)-3-(3-(trifluoromethyl)phenyl)-1,2,4-oxadiazole (844498-80-2)

Guidance literature:

Multi-step reaction with 2 steps

1: NH₂OH*HCl; Et₃N / ethanol / Heating

2: DIEA / 1,2-dichloro-ethane / Heating

With hydroxylamine hydrochloride; triethylamine; N-ethyl-N,N-diisopropylamine; In ethanol; 1,2-dichloro-ethane;

DOI:10.1016/j.bmcl.2005.10.002

Reference yield:

(Z)-N’-hydroxy-3-(trifluoromethyl)benzimidamide (40067-80-9) → 5-(chloromethyl)-3-(3-(trifluoromethyl)phenyl)-1,2,4-oxadiazole (844498-80-2)

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:

chloroacetyl chloride (79-04-9) + (Z)-N’-hydroxy-3-(trifluoromethyl)benzimidamide (40067-80-9) → 5-(chloromethyl)-3-(3-(trifluoromethyl)phenyl)-1,2,4-oxadiazole (844498-80-2)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In 1,2-dichloro-ethane; Heating;

DOI:10.1016/j.bmcl.2005.10.002

upstream raw materials:

C₁₀H₈ClF₃N₂O₂

chloroacetyl chloride

(Z)-N’-hydroxy-3-(trifluoromethyl)benzimidamide

3-trifluoromethylbenzonitrile

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