3-Phenyl-5-(trichloromethyl)-1,2,4-oxadiazole

Base Information

• Chemical Name: 3-Phenyl-5-(trichloromethyl)-1,2,4-oxadiazole
• CAS No.: 1208-05-5
• Molecular Formula: C9H5 Cl3 N2 O
• Molecular Weight: 263.51
• DSSTox Substance ID: DTXSID70153012
• Nikkaji Number: J42.571K
• Wikidata: Q83019809
• Mol file: 1208-05-5.mol

Synonyms:3-phenyl-5-(trichloromethyl)-1,2,4-oxadiazole;1208-05-5;BRN 0525816;3-Phenyl-5-trichloromethyl-1,2,4-oxadiazole;C9H5Cl3N2O;1,2,4-OXADIAZOLE, 3-PHENYL-5-TRICHLOROMETHYL-;SCHEMBL3634573;DTXSID70153012;DYLKAZGGQBPFEM-UHFFFAOYSA-N;BAA20805;LS-99170;3-phenyl-5-trichloromethyl-[1,2,4]oxadiazole;EN300-155541;1,2,4-Oxadiazole, 3-phenyl-5-(trichloromethyl)-;3-Phenyl-5-(trichloromethyl)-1,2,4-oxadiazole, AldrichCPR

Chemical Property of 3-Phenyl-5-(trichloromethyl)-1,2,4-oxadiazole

Chemical Property:

• Vapor Pressure: 0.000926mmHg at 25°C
• Boiling Point: 313.2°Cat760mmHg
• Flash Point: 143.2°C
• PSA: 38.92000
• Density: 1.503g/cm³
• LogP: 3.56330
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 261.946746
• Heavy Atom Count: 15
• Complexity: 216

Purity/Quality:

99% ^*data from raw suppliers

3-Phenyl-5-(trichloromethyl)-1,2,4-oxadiazole ^*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=NOC(=N2)C(Cl)(Cl)Cl

Technology Process of 3-Phenyl-5-(trichloromethyl)-1,2,4-oxadiazole

There total 5 articles about 3-Phenyl-5-(trichloromethyl)-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: 90.7%

N-hydroxybenzenecarboximidamide (613-92-3) + trichloroacetic acid anhydride (4124-31-6) → 3-phenyl-5-(trichloromethyl)-1,2,4-oxadiazole (1208-05-5)

Guidance literature:

In toluene; for 10h; Reflux;

DOI:10.1016/j.ejmech.2019.112017

Reference yield: 81.0%

trichloroacetonitrile (545-06-2) + Benzaldoxime (932-90-1) → 3-phenyl-5-(trichloromethyl)-1,2,4-oxadiazole (1208-05-5)

Guidance literature:

With 3-(furan-2-yl)-1-hydroxy-1H-λ³-benzo[d][1,2]iodaoxol-2-ium 4-methylbenzenesulfonate; at 20 ℃; for 1h; Reagent/catalyst;

DOI:10.1039/c9cc03905h

Reference yield:

trichloroacetonitrile (545-06-2) + benzohydroximoyl chloride (698-16-8) → 3-phenyl-5-(trichloromethyl)-1,2,4-oxadiazole (1208-05-5)

Guidance literature:

In toluene; Heating;

upstream raw materials:

trichloroacetonitrile

benzohydroximoyl chloride

Methyl trichloroacetate

N-hydroxybenzenecarboximidamide

Downstream raw materials:

tert-butyl [(3S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]carbamate

4-(3-phenyl-[1,2,4]oxadiazol-5-ylamino)-piperidine-1-carboxylic acid tert-butyl ester

2-hydroxy-4,6-diphenyl-1,3,5-triazine

N-(α-aminobenzylidene)-N'-methylurea

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