2-Methyl-1-benzothiophene 1,1-dioxide

Base Information

• Chemical Name: 2-Methyl-1-benzothiophene 1,1-dioxide
• CAS No.: 6224-55-1
• Molecular Formula: C₉H₈O₂S
• Molecular Weight: 180.227
• DSSTox Substance ID: DTXSID90211289
• Nikkaji Number: J542.864E
• Wikidata: Q83086164
• Mol file: 6224-55-1.mol

Synonyms:6224-55-1;2-Methyl-1-benzothiophene 1,1-dioxide;2-Methylbenzo[b]thiophene 1,1-dioxide;2-Methylthianaphthene-1,1-dioxide;2-Methylthianaphthene-1,1 dioxide;Benzo[b]thiophene 1,1-dioxide,2-methyl-;2-METHYLBENZOTHIOPHENE 1,1-DIOXIDE;Benzo[b]thiophene, 2-methyl-, 1,1-dioxide;2-methylbenzothiophene dioxide;SCHEMBL308829;DTXSID90211289;BRNMIIDEQOJZTP-UHFFFAOYSA-N;AKOS000276627;2-Methyl-benzo(b)thiophene-1,1-dioxide;2-Methyl-benzo[b]thiophene 1,1-dioxide;2-Methyl-1-benzothiophene 1,1-dioxide #;CS-0077765;InChI=1/C9H8O2S/c1-7-6-8-4-2-3-5-9(8)12(7,10)11/h2-6H,1H

Chemical Property of 2-Methyl-1-benzothiophene 1,1-dioxide

Chemical Property:

• Vapor Pressure: 2.75E-05mmHg at 25°C
• Boiling Point: 368.1°C at 760 mmHg
• Flash Point: 233.2°C
• PSA: 42.52000
• Density: 1.321g/cm³
• LogP: 2.91550
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 180.02450067
• Heavy Atom Count: 12
• Complexity: 308

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=CC=CC=C2S1(=O)=O

Technology Process of 2-Methyl-1-benzothiophene 1,1-dioxide

There total 9 articles about 2-Methyl-1-benzothiophene 1,1-dioxide 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: 99.0%

2-Methylbenzothiophene (1195-14-8) → 2-methylbenzothiophene S,S-dioxide (6224-55-1)

Guidance literature:

With dihydrogen peroxide; C₂₂H₄₄N₆Nb₂O₁₄; In methanol; water; at 45 ℃; for 3h; Catalytic behavior; Inert atmosphere; Sealed tube;

DOI:10.1016/j.mcat.2021.111972

Reference yield: 44.0%

C9H10O3S → 2-methylbenzothiophene S,S-dioxide (6224-55-1)

Guidance literature:

With methanesulfonyl chloride; triethylamine; In dichloromethane; at 10 ℃; for 0.5h;

Reference yield: 44.0%

2-methyl-(8H)-cycloheptathiophen-8-one (88050-71-9) → 2-methylbenzothiophene S,S-dioxide (6224-55-1) + 2-methyl-8H-cycloheptathiophen-8-one 1,1-dioxide

Guidance literature:

With 3-chloro-benzenecarboperoxoic acid; In chloroform; at 15 - 25 ℃; for 48h;

DOI:10.1246/bcsj.57.3156

upstream raw materials:

2-Methylbenzothiophene

2-methyl-(8H)-cycloheptathiophen-8-one

Benzo[b]thiophene

2-Methylbenzothiophene sulfoxide

Downstream raw materials:

1,1-Dioxo-2-methyl-2,3-dihydro-1-benzothiophen

8,8-dioxo-8a-methyl-2,3-diphenyl-2,3-dihydrobenzothieno<3,2-d>isoxazolidine

4,4-dioxo-3a-methyl-2,3-diphenyl-2,3-dihydrobenzothieno<2,3-d>isoxazolidine

4,4-dioxo-3a-methyl-3-(2,4,6-trimethylphenyl)-2,3-dihydrobenzothiopheno<2,3-d>isoxazoline