Oxazole, 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-, 3-oxide

Base Information

• Chemical Name: Oxazole, 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-, 3-oxide
• CAS No.: 475480-98-9
• Molecular Formula: C12H10F3NO2
• Molecular Weight: 257.212
• DSSTox Substance ID: DTXSID40441150
• Nikkaji Number: J2.110.274A
• Wikidata: Q82257776
• Mol file: 475480-98-9.mol

Synonyms:475480-98-9;Oxazole, 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-, 3-oxide;SCHEMBL2516460;DTXSID40441150;GDBJQVBITXTAMN-UHFFFAOYSA-N;4,5-dimethyl-3-oxido-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-3-ium;2-[4-(Trifluoromethyl)phenyl]-4,5-dimethyloxazole 3-oxide;4,5-dimethyl-2-(4-trifluoromethyl-phenyl)-oxazole 3-oxide;4,5-dimethyl-2-(4-trifluoromethyl-phenyl)-oxazole-3-oxide;4,5-DIMETHYL-2-[4-(TRIFLUOROMETHYL)PHENYL]-1,3-OXAZOL-3-IUM-3-OLATE

Chemical Property of Oxazole, 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-, 3-oxide

Chemical Property:

• PSA: 38.60000
• LogP: 4.01070
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 257.06636305
• Heavy Atom Count: 18
• Complexity: 290

Purity/Quality:

Oxazole,4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-,3-oxide 96% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(OC(=[N+]1[O-])C2=CC=C(C=C2)C(F)(F)F)C

Technology Process of Oxazole, 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-, 3-oxide

There total 3 articles about Oxazole, 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-, 3-oxide 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: 75.0%

→ 4,5-dimethyl-2-(4-trifluoromethylphenyl)-oxazole 3-oxide (475480-98-9)

Guidance literature:

Reference yield: 65.0%

4-Trifluoromethylbenzaldehyde (455-19-6) + butane-2,3-dione mono-oxime (135636-66-7) → 4,5-dimethyl-2-(4-trifluoromethylphenyl)-oxazole 3-oxide (475480-98-9)

Guidance literature:

With hydrogenchloride; In ethyl acetate; at 5 ℃; for 3h;

DOI:10.1021/jm990476x

Reference yield:

4-Trifluoromethylbenzaldehyde (455-19-6) + EtOEt + butane-2,3-dione mono-oxime (135636-66-7) → 4,5-dimethyl-2-(4-trifluoromethylphenyl)-oxazole 3-oxide (475480-98-9)

Guidance literature:

In acetic acid;

upstream raw materials:

4-Trifluoromethylbenzaldehyde

butane-2,3-dione mono-oxime

Downstream raw materials:

3-Methoxy-5-[5-methyl-2-(4-trifluoromethyl-phenyl)-oxazol-4-ylmethoxy]-benzaldehyde

3-Fluoro-5-[5-methyl-2-(4-trifluoromethyl-phenyl)-oxazol-4-ylmethoxy]-benzaldehyde

4-[5-Methyl-2-(4-trifluoromethyl-phenyl)-oxazol-4-ylmethoxy]-benzaldehyde

[2-(3-{3-[5-methyl-2-(4-trifluoromethyl-phenyl)-oxazol-4-ylmethoxy]-phenyl}-undec-2-enyl)-3,5-dioxo-[1,2,4]oxadiazolidin-4-yl]-acetic acid tert-butyl ester