5H-1,2-Oxathiole, 2,2-dioxide
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5H-1,2-Oxathiole, 2,2-dioxide
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CAS No:
21806-61-1
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Formula:
C3H4O3S
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Chemical Name:
5H-1,2-Oxathiole, 2,2-dioxide
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Synonyms:
5H-1,2-Oxathiole,2,2-dioxide;1-Propene-1-sulfonic acid,3-hydroxy-,γ-sultone;1,3-Propene sultone;1-Propene-1,3-sultone
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CAS No:
Characteristics
51.8
-0.3
1.5±0.1 g/cm3
78 °C
256.6°C at 760 mmHg
109.0±22.6 °C
1.524
0.0245mmHg at 25°C
Safety Information
P201, P202, P261, P264, P270, P271, P280, P281, P301+P310, P301+P312, P302+P352, P304+P340, P305+P351+P338, P308+P313, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, P501
H301+H311+H331
|Danger|H301+H311+H331 (11.11%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]|P201, P202, P261, P264, P270, P271, P272, P273, P280, P281, P301+P310, P301+P312, P302+P352, P304+P340, P305+P351+P338, P308+P313, P311, P312, P321, P322, P330, P332+P313, P333+P313, P337+P313, P361, P362, P363, P391, P403+P233, P405, and P501|Aggregated GHS information provided by 10 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
5H-1,2-Oxathiole, 2,2-dioxide Use and Manufacturing
In a 250 ml flash bottle, 30 g of 3-hydroxypropene sulfonic acid and 3 g of p-methoxyphenol are added and the oil bath is heated to 135° C. with vigorous stirring while evacuating to 2 mmHg and condensed with water at 70° C., leaving the remaining 3-hydroxypropene Sulfonic acid even within 1 hourAfter being pumped into a flash bottle for dehydration, the temperature in the flash bottle was always controlled at 135-155° C. during the dehydration process. The condensate was collected to obtain 102 g of 1, 3-propene sultone (M120) as a gray crystal. 79percent (based on 3-hydroxypropene sulfonic acid), purity99.2percent, Melting point 79-83°C, based on propyneol, yield 56.7percent, based on cis-1, 3-dichloropropene, yield 51percent.478 g of the 3-hydroxy-1-propenylsulfonic acid obtained above was placed in a 2 L four-necked flask, and 20 g of pyridine p-toluenesulfonate was placed.The reaction temperature was controlled to 100 ° C, and the degree of vacuum was 5 mmHg until no liquid distillation was carried out, and the product was extracted with ethyl acetate.Concentration and crystallization gave a solid 266 g, which was propylene-1, 3-propane sultone, and the purity of the gas phase was 99percent, and the yield was about 66percent.The brown viscous liquid is cooled to room temperature, Assembly pump dehydration device (composed of distillation head, air condenser), The pressure is 300Pa, Temperature 110 under the conditions of the use of oil pump dehydration, Distilled to give 30.7 g of a white solid, Is 1-propenyl-1, 3-sulfonic acid lactone, The yield was 64percentGC detection purity of 99.99percent, The melting point was 82.5 ° C.Example 4Synthesis of 1, 3-propenesultone (the third step, Reaction Scheme [V]) 2-Hydroxy-1, 3-propanesultone (1.70 g, 12.3 mmol) obtained according toExample 3 was dissolved in ethyl acetate (12 mL), and thereafter triethylamine (EtExample 6Synthesis of 1, 3-propenesultone (a step to obtain the compound represented by the general formula [4] from the compound represented by the general formula [5] in the third step, Reaction Scheme [VII])2-Acetoxy-1, 3-propanesultone (0.50 g, 2.78 mmol) divided from the total amount thereof obtained in Example 5 was dissolved in ethyl acetate (5 mL), and thereafter a solution of potassium carbonate (0.23 g, 1.66 mmol, produced by Wako Pure Chemical Industries, Ltd.) in water (5 mL) was added thereto. The solution was stirred at 40° C. for 12 hours to promote the reaction. After completion of the reaction, the reaction solution was washed with water, and then the organic layer was separated. After the separated organic layer was concentrated, to obtain 1, 3-propenesultone (0.22 g, yield: 66percent) relevant to the above-described general formula [4] as a white crystal.Preparation of (Z)-3-(tert-butylamino)prop-1-ene-1-sulfonic acid (Compound N20); To a boiling solution of allyl bromide (21.6 mL, 250 mmol) in a solvent mixture of EtOH and HPreparation of 6-(aminomethyl)-3, 4-dimethylcyclohex-3-ene-1-sulfonic acid (Compound N1); To a cold (-40° C.) solution of allyl alcohol (20 ml, 300 mmol) and NEt
Computed Properties
Molecular Weight:120.13
XLogP3:-0.3
Hydrogen Bond Acceptor Count:3
Exact Mass:119.98811516
Monoisotopic Mass:119.98811516
Topological Polar Surface Area:51.8
Heavy Atom Count:7
Complexity:171
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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