2,3-Dihydro-3,3-dimethyl-1,2-benzisothiazole 1,1-dioxide

Base Information

• Chemical Name: 2,3-Dihydro-3,3-dimethyl-1,2-benzisothiazole 1,1-dioxide
• CAS No.: 102362-98-1
• Molecular Formula: C9H11 N O2 S
• Molecular Weight: 197.258
• DSSTox Substance ID: DTXSID90403400
• Nikkaji Number: J1.553.887B
• Wikidata: Q82207060
• Mol file: 102362-98-1.mol

Synonyms:102362-98-1;2,3-Dihydro-3,3-dimethyl-1,2-benzisothiazole 1,1-dioxide;3,3-dimethyl-2H-1,2-benzothiazole 1,1-dioxide;3,3-Dimethyl-2,3-dihydrobenzo[d]isothiazole 1,1-dioxide;1,2-Benzisothiazole, 2,3-dihydro-3,3-dimethyl-, 1,1-dioxide;starbld0019127;SCHEMBL448460;DTXSID90403400;XHTPPQBDONGRAF-UHFFFAOYSA-N;2,3-DIHYDRO-3,3-DIMETHYL-1,2-BENZISOTHIAZOLE1,1-DIOXIDE;AKOS022179595;BP-10708;PS-20887;FT-0691961;D78666;J-000679;3,3-dimethyl-2,3-dihydro-1,2-benzothiazole-1,1-dione;3,3-Dimethyl-2,3-dihydro-benzo[d]isothiazole 1,1-dioxide;3,3-dimethyl-2,3-dihydro-1,2-benzoisothiazole 1,1-dioxide;2,3-Dihydro-3,3-dimethyl-1,2-benzisothiazole 1,1-dioxide, >=97.0%

Chemical Property of 2,3-Dihydro-3,3-dimethyl-1,2-benzisothiazole 1,1-dioxide

Chemical Property:

• Vapor Pressure: 0.000399mmHg at 25°C
• Melting Point: 101-107 °C
• Refractive Index: 1.553
• Boiling Point: 316.9°C at 760 mmHg
• Flash Point: 145.5°C
• PSA: 54.55000
• Density: 1.236g/cm³
• LogP: 2.62320
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 197.05104977
• Heavy Atom Count: 13
• Complexity: 302

Purity/Quality:

99.90% ^*data from raw suppliers

2,3-Dihydro-3,3-dimethyl-1,2-benzisothiazole 1,1-dioxide ≥97.0% ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C2=CC=CC=C2S(=O)(=O)N1)C

Technology Process of 2,3-Dihydro-3,3-dimethyl-1,2-benzisothiazole 1,1-dioxide

There total 13 articles about 2,3-Dihydro-3,3-dimethyl-1,2-benzisothiazole 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: 95.0%

N-tert-butyl-2-(1-hydroxy-1-methyl-ethyl)-benzenesulfonamide → 3,3-dimethyl-2,3-dihydro-1,2-benzoisothiazole 1,1-dioxide (102362-98-1)

Guidance literature:

With chloro-trimethyl-silane; sodium iodide; In acetonitrile; for 1h; Heating;

DOI:10.1039/b109832b

Reference yield: 92.0%

2-isopropylbenzenesulfonyl azide (1538555-56-4) → 3,3-dimethyl-2,3-dihydro-1,2-benzoisothiazole 1,1-dioxide (102362-98-1) + 2-isopropylbenzenesulfonamide

Guidance literature:

With C₃₅H₃₅ClIrN₄O₄; at 20 ℃; for 16h; pH=6;

Reference yield: 91.0%

2,3-Dihydro-3,3-dimethyl-2-trimethylsilyl-1,2-benzisothiazole 1,1-dioxide (124170-21-4) → 3,3-dimethyl-2,3-dihydro-1,2-benzoisothiazole 1,1-dioxide (102362-98-1)

Guidance literature:

In tetrahydrofuran; for 3h; UV-irradiation;

upstream raw materials:

methyl magnesium iodide

3-chloro-1,2-benzisothiazole 1,1-dioxide

2-fluoro-3,3-dimethyl-2,3-dihydro-1,2-benzisothiazole-1,1-dioxide

2,3-Dihydro-2-hydroxy-3,3-dimethyl-1,2-benzisothiazole 1-oxide

Downstream raw materials:

2-(1-methyl-1-difluoramino)-ethyl-5-nitro-benzenesulfonyl fluoride

2-benzyl-3,3-dimethyl-2,3-dihydro-benzo[d]isothiazole 1,1-dioxide

2-fluoro-3,3-dimethyl-2,3-dihydro-1,2-benzisothiazole-1,1-dioxide

Refernces

• 1、 -. "NITROSATION REAGENTS AND METHODS". Paragraph 00152; 00153; 00155; 00169; 00173-00176. . Retrieved 2022/02/06.
• 2、 -. "ARTIFICIAL METALLOENZYMES CONTAINING NOBLE METAL-PORPHYRINS". Paragraph 0340; 0341. . Retrieved 2018/11/21.