tert-Butyl 2-(methylsulfanyl)benzene-1-carboperoxoate

Base Information

• Chemical Name: tert-Butyl 2-(methylsulfanyl)benzene-1-carboperoxoate
• CAS No.: 63045-46-5
• Molecular Formula: C12H16O3S
• Molecular Weight: 240.323
• DSSTox Substance ID: DTXSID00603010
• Nikkaji Number: J1.739.687K
• Wikidata: Q82500233
• Mol file: 63045-46-5.mol

Synonyms:63045-46-5;tert-Butyl 2-(methylsulfanyl)benzene-1-carboperoxoate;SCHEMBL10892742;DTXSID00603010

Chemical Property of tert-Butyl 2-(methylsulfanyl)benzene-1-carboperoxoate

Chemical Property:

• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 240.08201554
• Heavy Atom Count: 16
• Complexity: 235

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OOC(=O)C1=CC=CC=C1SC

Technology Process of tert-Butyl 2-(methylsulfanyl)benzene-1-carboperoxoate

There total 4 articles about tert-Butyl 2-(methylsulfanyl)benzene-1-carboperoxoate 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:

2-(methylthio)benzoic acid (3724-10-5) → tert-butylperoxy 2-(methylthio)benzoate (63045-46-5)

Guidance literature:

Multi-step reaction with 2 steps

1: SOCl₂ / CCl₄ / 0.17 h / Heating

2: 0.80 g / diethyl ether / 16 h / -20 °C

With thionyl chloride; In tetrachloromethane; diethyl ether;

DOI:10.1021/ja00546a019

Reference yield:

potassium tert-butylperoxide (14970-33-3) + 2-methylsulfanyl-benzoyl chloride (1442-03-1) → tert-butylperoxy 2-(methylthio)benzoate (63045-46-5)

Guidance literature:

In diethyl ether; at -20 ℃; for 16h;

DOI:10.1021/ja00546a019

Reference yield:

tert.-butylhydroperoxide (75-91-2) + 2-methylsulfanyl-benzoyl chloride (1442-03-1) → tert-butylperoxy 2-(methylthio)benzoate (63045-46-5)

Guidance literature:

With pyridine;

DOI:10.1021/ja00868a010

upstream raw materials:

tert.-butylhydroperoxide

2-methylsulfanyl-benzoyl chloride

potassium tert-butylperoxide

2-(methylthio)benzoic acid

Downstream raw materials:

4H-benzo[d][1,3]oxathiin-4-one

2-(methylthio)benzoic acid