Isoxazole, 5-[(methylthio)methyl]-3-phenyl-

Base Information

• Chemical Name: Isoxazole, 5-[(methylthio)methyl]-3-phenyl-
• CAS No.: 62679-05-4
• Molecular Formula: C₁₁H₁₁NOS
• Molecular Weight: 205.28
• DSSTox Substance ID: DTXSID70480239
• Wikidata: Q82314890
• Mol file: 62679-05-4.mol

Synonyms:62679-05-4;Isoxazole, 5-[(methylthio)methyl]-3-phenyl-;5-((methylthio)methyl)-3-phenylisoxazole;DTXSID70480239

Chemical Property of Isoxazole, 5-[(methylthio)methyl]-3-phenyl-

Chemical Property:

• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 205.05613515
• Heavy Atom Count: 14
• Complexity: 171

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CSCC1=CC(=NO1)C2=CC=CC=C2

Technology Process of Isoxazole, 5-[(methylthio)methyl]-3-phenyl-

There total 3 articles about Isoxazole, 5-[(methylthio)methyl]-3-phenyl- 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:

5-bromomethyl-3-phenyl-isoxazole (2039-50-1) + methylthiol (74-93-1) → 5-methylsulfanylmethyl-3-phenyl-isoxazole (62679-05-4)

Guidance literature:

With alcali;

Reference yield:

5-bromomethyl-3-phenyl-isoxazole (2039-50-1) + Methanesulfenyl chloride (5813-48-9) → 5-methylsulfanylmethyl-3-phenyl-isoxazole (62679-05-4)

Guidance literature:

Multistep reaction; (i) nBuLi, THF, hexane, (ii) /BRN= 1696885/,;

Reference yield:

5-methyl-3-phenylisoxazole (1008-74-8) + Methanesulfenyl chloride (5813-48-9) → 5-methylsulfanylmethyl-3-phenyl-isoxazole (62679-05-4)

Guidance literature:

Multistep reaction; (i) nBuLi, (ii) /BRN= 1696885/;

upstream raw materials:

5-bromomethyl-3-phenyl-isoxazole

methylthiol

Methanesulfenyl chloride

5-methyl-3-phenylisoxazole

Downstream raw materials:

5-Methanesulfinylmethyl-3-phenyl-isoxazole

5-((methylsulfonyl)methyl)-3-phenylisoxazole

3-phenyl-5-(3-phenyl-oxiranyl)-isoxazole

5-[3-(4-chloro-phenyl)-oxiranyl]-3-phenyl-isoxazole