3-(2,4,6-Trimethylphenyl)-3a,5,6,6a-tetrahydrothieno[2,3-d][1,2]oxazole

Base Information

• Chemical Name: 3-(2,4,6-Trimethylphenyl)-3a,5,6,6a-tetrahydrothieno[2,3-d][1,2]oxazole
• CAS No.: 90328-98-6
• Molecular Formula: C₁₄H₁₇NOS
• Molecular Weight: 247.361
• DSSTox Substance ID: DTXSID30533119

Synonyms:90328-98-6;3-(2,4,6-Trimethylphenyl)-3a,5,6,6a-tetrahydrothieno[2,3-d][1,2]oxazole;DTXSID30533119

Chemical Property of 3-(2,4,6-Trimethylphenyl)-3a,5,6,6a-tetrahydrothieno[2,3-d][1,2]oxazole

Chemical Property:

• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 247.10308534
• Heavy Atom Count: 17
• Complexity: 318

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C(=C1)C)C2=NOC3C2SCC3)C

Technology Process of 3-(2,4,6-Trimethylphenyl)-3a,5,6,6a-tetrahydrothieno[2,3-d][1,2]oxazole

There total 2 articles about 3-(2,4,6-Trimethylphenyl)-3a,5,6,6a-tetrahydrothieno[2,3-d][1,2]oxazole 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: 61.0%

2,3-dihydrothiophene (1120-59-8) + mesitylenecarbonitrile oxide (2904-57-6) → 3-(2,4,6-Trimethyl-phenyl)-3a,5,6,6a-tetrahydro-thieno[2,3-d]isoxazole (90328-98-6) + 3-(2,4,6-Trimethyl-phenyl)-3a,4,5,6a-tetrahydro-thieno[3,2-d]isoxazole (90328-94-2)

Guidance literature:

In benzene; for 168h;

DOI:10.1016/S0040-4020(01)91194-9

Reference yield:

3-(2,4,6-trimethyl-phenyl)-(3ar,6ac)-3a,6a-dihydro-thieno[2,3-d]isoxazole (70608-16-1) → 3-(2,4,6-Trimethyl-phenyl)-3a,5,6,6a-tetrahydro-thieno[2,3-d]isoxazole (90328-98-6)

Guidance literature:

With hydrogen; palladium on activated charcoal;

DOI:10.1016/S0040-4020(01)91194-9

Reference yield:

3-(2,4,6-Trimethyl-phenyl)-3a,5,6,6a-tetrahydro-thieno[2,3-d]isoxazole (90328-98-6) → 3-(2,4,6-Trimethyl-phenyl)-3a,5,6,6a-tetrahydro-thieno[2,3-d]isoxazole 4,4-dioxide (86598-04-1)

Guidance literature:

With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; Ambient temperature;

DOI:10.1016/S0040-4020(01)91194-9

upstream raw materials:

2,3-dihydrothiophene

mesitylenecarbonitrile oxide

3-(2,4,6-trimethyl-phenyl)-(3ar,6ac)-3a,6a-dihydro-thieno[2,3-d]isoxazole

Downstream raw materials:

3-(2,4,6-Trimethyl-phenyl)-3a,5,6,6a-tetrahydro-thieno[2,3-d]isoxazole 4,4-dioxide

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