1-(tert-Butylperoxy)-1,2-benziodoxol-3(1H)-one

Base Information

• Chemical Name: 1-(tert-Butylperoxy)-1,2-benziodoxol-3(1H)-one
• CAS No.: 142260-70-6
• Molecular Formula: C11H13 I O4
• Molecular Weight: 336.126
• European Community (EC) Number: 678-062-9
• DSSTox Substance ID: DTXSID50453209
• Nikkaji Number: J779.293J
• Wikidata: Q82274296
• ChEMBL ID: CHEMBL119986
• Mol file: 142260-70-6.mol

Synonyms:142260-70-6;1-(tert-Butylperoxy)-1,2-benziodoxol-3(1H)-one;CHEMBL119986;1-tert-butylperoxy-1lambda3,2-benziodoxol-3-one;DTXSID50453209;1,2-Benziodoxol-3(1H)-one, 1-[(1,1-dimethylethyl)dioxy]-;BDBM50075030;B2121;1-(t-butylperoxy)-1,2-benziodoxol-3(1h)-one;1-(tert-Butylperoxy)-1lambda~3~,2-benziodoxol-3(1H)-one;1-tert-Butylperoxy-1H-1lambda*3*-benzo[d][1,2]iodoxol-3-one

Chemical Property of 1-(tert-Butylperoxy)-1,2-benziodoxol-3(1H)-one

Chemical Property:

• Melting Point: 128.5-129 °C (decomp)(Solv: hexane (110-54-3))
• PSA: 44.76000
• LogP: 3.10970
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 335.98586
• Heavy Atom Count: 16
• Complexity: 274

Purity/Quality:

98%Min ^*data from raw suppliers

1-(tert-Butylperoxy)-1,2-benziodoxol-3(1H)-one >97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)OOI1C2=CC=CC=C2C(=O)O1

Technology Process of 1-(tert-Butylperoxy)-1,2-benziodoxol-3(1H)-one

There total 3 articles about 1-(tert-Butylperoxy)-1,2-benziodoxol-3(1H)-one 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: 90.0%

tert.-butylhydroperoxide (75-91-2) + 1-hydroxy-1,2-benzodioxol-3-(1H)-one (131-62-4) → 1-(tert-butylperoxy)-1,2-benziodoxol-3(1H)-one (142260-70-6)

Guidance literature:

With di-tert-butyl peroxide; boron trifluoride diethyl etherate; In chloroform; at 0 ℃; for 3h;

DOI:10.1021/ja9610287

Reference yield:

tert.-butylhydroperoxide (75-91-2) + Phosphoric acid 3-oxo-3H-1λ3-benzo[d][1,2]iodoxol-1-yl ester diphenyl ester (155791-59-6) → diphenyl hydrogen phosphate (838-85-7) + 1-(tert-butylperoxy)-1,2-benziodoxol-3(1H)-one (142260-70-6)

Guidance literature:

In dimethylsulfoxide-d6; 2,2,4-trimethylpentane;

DOI:10.1021/ja00089a044

Reference yield:

1-chloro-1λ3-benzo[d][1,2]iodaoxol-3(1H)-one (59457-26-0,73698-48-3) → 1-(tert-butylperoxy)-1,2-benziodoxol-3(1H)-one (142260-70-6)

Guidance literature:

Multi-step reaction with 2 steps

1: dimethylsulfoxide-d6

2: dimethylsulfoxide-d6; 2,2,4-trimethyl-pentane

In dimethylsulfoxide-d6; 2,2,4-trimethylpentane;

DOI:10.1021/ja00089a044

upstream raw materials:

tert.-butylhydroperoxide

Phosphoric acid 3-oxo-3H-1λ³-benzo[d][1,2]iodoxol-1-yl ester diphenyl ester

1-hydroxy-1,2-benzodioxol-3-(1H)-one

1-chloro-1λ³-benzo[d][1,2]iodaoxol-3(1H)-one

Downstream raw materials:

1-chloro-1λ³-benzo[d][1,2]iodaoxol-3(1H)-one

1-methoxy-1λ³-benzo[d][1,2]iodaoxol-3(1H)-one

9-fluorenone

9-(tert-butylperoxy)-9H-fluorene