3-[3-(Trifluoromethyl)phenyl]-1,2-oxazol-5(4H)-one

Base Information

Chemical Name:3-[3-(Trifluoromethyl)phenyl]-1,2-oxazol-5(4H)-one
CAS No.:32577-69-8
Molecular Formula:C10H6F3NO2
Molecular Weight:229.15500
Hs Code.:
DSSTox Substance ID:DTXSID50701979
Wikidata:Q82633762
Mol file:32577-69-8.mol

Synonyms:32577-69-8;3-[3-(Trifluoromethyl)phenyl]-1,2-oxazol-5(4H)-one;3-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-5-one;3-[3-(TRIFLUOROMETHYL)PHENYL]-5(4H)-ISOXAZOLONE;SCHEMBL449742;DTXSID50701979;WBZJQJVTZQXCEO-UHFFFAOYSA-N

Suppliers and Price of 3-[3-(Trifluoromethyl)phenyl]-1,2-oxazol-5(4H)-one

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

American Custom Chemicals Corporation
3-[3-(TRIFLUOROMETHYL)PHENYL]-5-(4H)-ISOXAZOLONE 95.00%
5MG
$ 503.62

Total 3 raw suppliers

Chemical Property of 3-[3-(Trifluoromethyl)phenyl]-1,2-oxazol-5(4H)-one

Chemical Property:

Boiling Point:259.2±50.0 °C(Predicted)
PSA：38.66000
Density:1.43±0.1 g/cm3(Predicted)
LogP:1.79200
XLogP3:2.6
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:1
Exact Mass:229.03506292
Heavy Atom Count:16
Complexity:325

Purity/Quality:

99% ^*data from raw suppliers

3-[3-(TRIFLUOROMETHYL)PHENYL]-5-(4H)-ISOXAZOLONE 95.00% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1C(=NOC1=O)C2=CC(=CC=C2)C(F)(F)F

Technology Process of 3-[3-(Trifluoromethyl)phenyl]-1,2-oxazol-5(4H)-one

There total 5 articles about 3-[3-(Trifluoromethyl)phenyl]-1,2-oxazol-5(4H)-one 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: 10.0%

: 616-38-6
carbonic acid dimethyl ester

: 349-76-8
3'-(trifluoromethyl)acetophenone

: 32577-69-8
3-(3-(trifluoromethyl)phenyl)isoxazol-5(4H)-one

Guidance literature:: 3'-(trifluoromethyl)acetophenone; With sodium hydride; In toluene; at 20 ℃; for 0.5h;

carbonic acid dimethyl ester; In toluene; at 110 ℃; for 12h; Further stages;
DOI:10.1021/acs.joc.9b01585

Reference yield:

: 93618-66-7
3-(3-trifluoromethylphenyl)-3-oxo-propionic acid methyl ester

: 32577-69-8
3-(3-(trifluoromethyl)phenyl)isoxazol-5(4H)-one

Guidance literature:: With sodium hydrogencarbonate; ammonium chloride; In ethanol; Reflux;

Reference yield:

: 2251-65-2
3-(Trifluoromethyl)benzoyl chloride

: 32577-69-8
3-(3-(trifluoromethyl)phenyl)isoxazol-5(4H)-one

Guidance literature:: Multi-step reaction with 2 steps

1.1: triethylamine; magnesium chloride / acetonitrile / 1 h

1.2: 10 - 20 °C / Cooling with ice

2.1: sodium hydrogencarbonate; ammonium chloride / ethanol / Reflux

With sodium hydrogencarbonate; ammonium chloride; triethylamine; magnesium chloride; In ethanol; acetonitrile;