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

Base Information

• Chemical Name: 3-(Chloromethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• CAS No.: 175205-63-7
• Molecular Formula: C10H6ClF3N2O
• Molecular Weight: 262.619
• Hs Code.: 2934999090
• European Community (EC) Number: 672-008-8
• DSSTox Substance ID: DTXSID20371486
• Wikidata: Q72455475
• Mol file: 175205-63-7.mol

Synonyms:175205-63-7;3-(chloromethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;3-(chloromethyl)-5-(3-(trifluoromethyl)phenyl)-1,2,4-oxadiazole;3-chloromethyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;1,2,4-Oxadiazole, 3-(chloromethyl)-5-[3-(trifluoromethyl)phenyl]-;3-chloromethyl-5-(3-trifluoromethyl-phenyl)-[1,2,4]oxadiazole;SCHEMBL1544643;DTXSID20371486;3-chloromethyl-5-(3-trifluoromethylphenyl)-[1,2,4]oxadiazole;MFCD00084969;AKOS009159199;AM90186;AS-31430;FT-0613734;A811951;3-Chloromethyl-5-[3-(trifluoromethyl)phenyl]-1,2,4oxadiazole;5-[3(trifluoromethyl)phenyl]-3-(chloromethyl)-1,2,4-oxadiazole;5-[3-(trifluoromethyl)phenyl]-3-(chloromethyl)-1,2,4-oxadiazole;3-(Chloromethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole, AldrichCPR

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

Chemical Property:

• Vapor Pressure: 0.3mmHg at 25°C
• Melting Point: 25-27 °C
• Refractive Index: 1.463
• Boiling Point: 322.524 °C at 760 mmHg
• PKA: -3.10±0.44(Predicted)
• Flash Point: 148.858 °C
• PSA: 38.92000
• Density: 1.418 g/cm³
• LogP: 3.49420
• Storage Temp.: 2-8°C
• 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-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

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

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

There total 2 articles about 3-(Chloromethyl)-5-[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-(Trifluoromethyl)benzoyl chloride (2251-65-2) → 3-(chloromethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (175205-63-7)

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 (255876-61-0) → 3-(chloromethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (175205-63-7)

Guidance literature:

In toluene; for 24h; Heating;

DOI:10.1016/j.bmcl.2004.11.044

Reference yield: 78.0%

1H-indole-5-carbonitrile (15861-24-2,142396-06-3) + 3-(chloromethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (175205-63-7) → 1-({5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)-1H-indole-5-carbonitrile

Guidance literature:

With caesium carbonate; In N,N-dimethyl-formamide; at 90 ℃; for 0.5h;

upstream raw materials:

C₁₀H₈ClF₃N₂O₂

3-(Trifluoromethyl)benzoyl chloride

Downstream raw materials:

(R)-3-(1-thiophen-2-ylcycloheptanecarbonyloxy)-1-[5-(3-trifluoromethylphenyl)-[1,2,4]oxadiazol-3-ylmethyl]-1-azoniabicyclo[2.2.2]octane chloride

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