Isoxazole, 3-[[(2,6-difluorophenyl)methyl]thio]-4,5-dihydro-5,5-dimethyl-

Base Information

• Chemical Name: Isoxazole, 3-[[(2,6-difluorophenyl)methyl]thio]-4,5-dihydro-5,5-dimethyl-
• CAS No.: 326829-04-3
• Molecular Formula: C12H13F2NOS
• Molecular Weight: 257.304
• DSSTox Substance ID: DTXSID60478302
• Wikidata: Q82311596

Synonyms:326829-04-3;3-((2,6-Difluorobenzyl)thio)-5,5-dimethyl-4,5-dihydroisoxazole;Isoxazole, 3-[[(2,6-difluorophenyl)methyl]thio]-4,5-dihydro-5,5-dimethyl-;SCHEMBL3104128;DTXSID60478302;LNPQBZAHOUCTSB-UHFFFAOYSA-N;3-(2,6-difluorobenzylthio)-5,5-dimethyl-2-isoxazoline;3-(2,6-difluoro-benzylsulfanyl)-5,5-dimethyl-4,5-dihydroisoxazole

Chemical Property of Isoxazole, 3-[[(2,6-difluorophenyl)methyl]thio]-4,5-dihydro-5,5-dimethyl-

Chemical Property:

• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 257.06859154
• Heavy Atom Count: 17
• Complexity: 299

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CC(=NO1)SCC2=C(C=CC=C2F)F)C

Technology Process of Isoxazole, 3-[[(2,6-difluorophenyl)methyl]thio]-4,5-dihydro-5,5-dimethyl-

There total 2 articles about Isoxazole, 3-[[(2,6-difluorophenyl)methyl]thio]-4,5-dihydro-5,5-dimethyl- 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: 45.0%

3-chloro-5,5-dimethyl-4,5-dihydroxyisoxazole (326829-08-7) + (2,6-difluorophenyl)methanethiol (878204-82-1) → 3-(2,6-difluoro-phenylmethanesulfanyl)-5,5-dimethyl-4,5-dihydroisoxazole (326829-04-3)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 168h; Conversion of starting material;

Reference yield:

5,5-dimethyl-3-(methyl-sulfonyl)-4,5-dihydroisoxazole (326829-06-5) + 2,6-difluorobenzylbenzyl bromide → 3-(2,6-difluoro-phenylmethanesulfanyl)-5,5-dimethyl-4,5-dihydroisoxazole (326829-04-3)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide;

Reference yield: 84.0%

3-(2,6-difluoro-phenylmethanesulfanyl)-5,5-dimethyl-4,5-dihydroisoxazole (326829-04-3) + 2,2,2-trifluoroacetamide (354-38-1) → 3-{2,6-difluoro-phenyl-methane(N-[trifluoroacetyl]-sulfiliminyl)}-5,5-dimethyl-4,5-dihydroisoxazole

Guidance literature:

With [bis(acetoxy)iodo]benzene; magnesium oxide; dirhodium tetraacetate; In dichloromethane; at 20 ℃; for 12h;

upstream raw materials:

3-chloro-5,5-dimethyl-4,5-dihydroxyisoxazole

(2,6-difluorophenyl)methanethiol

5,5-dimethyl-3-(methyl-sulfonyl)-4,5-dihydroisoxazole

Downstream raw materials:

3-(2,6-difluoro-phenylmethanesulfonyl)-5,5-dimethyl-4,5-dihydro-isoxazole

3-[(R)-(2,6-difluorobenzyl)sulfinyl]-5,5-dimethyl-4,5-dihydroisoxazole

3-[(S)-(2,6-difluorobenzyl)sulfinyl]-5,5-dimethyl-4,5-dihydroisoxazole

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