3H-2,1-Benzoxathiole 1,1-dioxide

Base Information

• Chemical Name: 3H-2,1-Benzoxathiole 1,1-dioxide
• CAS No.: 4430-23-3
• Molecular Formula: C7H6O3S
• Molecular Weight: 170.189
• Hs Code.: 2934991000
• European Community (EC) Number: 224-620-8
• NSC Number: 50795
• UNII: K87MM28BH9
• DSSTox Substance ID: DTXSID00196114
• Nikkaji Number: J205.808A
• Wikidata: Q83069206
• ChEMBL ID: CHEMBL2006719
• Mol file: 4430-23-3.mol

Synonyms:3H-2,1-Benzoxathiole 1,1-dioxide;4430-23-3;K87MM28BH9;EINECS 224-620-8;NSC-50795;C7H6O3S;NSC50795;UNII-K87MM28BH9;SCHEMBL5485323;CHEMBL2006719;DTXSID00196114;3h-2,1-benzoxathiole-1,1-dioxide;1,1-Dioxide-3H-2,1-benzoxathiole;NSC 50795;3H-2,16-benzoxathiole 1,1-dioxide;AKOS024332954;o-Toluenesulfonic acid, .gamma.-sultone;3H-2,1lambda6-benzoxathiole-1,1-dione;NCI60_004224;3H-2,1lambda6-benzoxathiole 1,1-dioxide;EN300-188039;W-106205;ALPHA-HYDROXY-O-TOLUENESULFONIC ACID GAMMA-SULTONE

Chemical Property of 3H-2,1-Benzoxathiole 1,1-dioxide

Chemical Property:

• Vapor Pressure: 0.00108mmHg at 25°C
• Refractive Index: 1.602
• Boiling Point: 310.7 °C at 760 mmHg
• Flash Point: 141.7 °C
• PSA: 51.75000
• Density: 1.465 g/cm³
• LogP: 1.98630
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 170.00376522
• Heavy Atom Count: 11
• Complexity: 239

Purity/Quality:

99%, ^*data from raw suppliers

ALPHA-HYDROXY-O-TOLUENESULFONIC ACID GAMMA-SULTONE Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1C2=CC=CC=C2S(=O)(=O)O1

Technology Process of 3H-2,1-Benzoxathiole 1,1-dioxide

There total 11 articles about 3H-2,1-Benzoxathiole 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:

sodium 2-formylbenzenesulfonate (1008-72-6) → 3H-benzo[c][1,2]oxathiole-1,1-dioxide (4430-23-3)

Guidance literature:

Multi-step reaction with 2 steps

1: trichlorophosphate; phosphorus pentachloride / 1 h / 120 °C

2: hydrogenchloride; zinc / diethyl ether; water / 0.5 h / Heating

With hydrogenchloride; phosphorus pentachloride; zinc; trichlorophosphate; In diethyl ether; water;

DOI:10.1039/c8ob00768c

Reference yield:

3-chloro benzisoxathiole-1,1-dioxide (25595-59-9) → 3H-benzo[c][1,2]oxathiole-1,1-dioxide (4430-23-3)

Guidance literature:

With hydrogenchloride; zinc; In diethyl ether; water; for 0.5h; Heating;

DOI:10.1039/c8ob00768c

Reference yield:

→ 3H-benzo[c][1,2]oxathiole-1,1-dioxide (4430-23-3)

Guidance literature:

With dimethyl sulfate;

upstream raw materials:

2-methylbenzene-1-sulfonyl fluoride

hydrogenchloride

diethyl ether

3,3-dichloro-3H-benz[c][1,2]oxathiol 1,1-dioxide

Downstream raw materials:

1-(2-Sulfo-benzyl)-2-<1,3-dioxolanyl-(2)>-pyridiniumhydroxyd-betain

1-[1,3]dioxolan-2-yl-2-(2-sulfo-benzyl)-isoquinolinium betaine

1-(2-Sulfo-benzyl)-2-<2-methyl-1,3-dioxolanyl-(2)>-pyridiniumhydroxid-betain

Diphenyl-(2-kaliumsulfonatobenzyl)-phosphin

Refernces

• 1、 Arapov, O. V.,Rudenko, A. P.,Zarubin, M. Ya.. "OXIDATION OF METHYL-SUBSTITUTED BENZENESULFONYL FLUORIDES IN THE PbO2-HSO3F SYSTEM". . p. 152 - 163. Retrieved 2007/10/02.