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| CAS No.: | 126-33-0 |
|---|---|
| Name: | Sulfolane |
| Molecular Structure: | |
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| Formula: | C4H8O2S |
| Molecular Weight: | 120.172 |
| Synonyms: | 1,1-Dioxothiolan;Bondelane A;Bondolane A;Cyclic tetramethylene sulfone;Cyclotetramethylenesulfone;NSC 46443;Sulfolan;Sulpholane;Tetrahydrothiophene1,1-dioxide;Tetrahydrothiophene S,S-dioxide;Tetrahydrothiophene dioxide;tetramethylene sulfone;Thiacyclopentane dioxide;Thiolane 1,1-dioxide;Thiophane 1,1-dioxide;Thiophane dioxide; |
| EINECS: | 204-783-1 |
| Density: | 1.261 g/cm3 |
| Melting Point: | 27.4 °C |
| Boiling Point: | 285.568 °C at 760 mmHg |
| Flash Point: | 170.678 °C |
| Solubility: | soluble in water |
| Appearance: | colourless crystals |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 23-25 |
| PSA: | 42.52000 |
| LogP: | 1.27580 |
| Conditions | Yield |
|---|---|
| With silica gel; magnesium monoperoxyphthalate hexahydrate In dichloromethane for 0.833333h; Heating; | 100% |
| With sodium tungstate (VI) dihydrate; dihydrogen peroxide In methanol; water at 40℃; | 100% |
| With selenium(IV) oxide; dihydrogen peroxide In water; ethyl acetate chemoselective reaction; | 99% |
| Conditions | Yield |
|---|---|
| With triethylsilane; 1% Pd on activated carbon In water at 45℃; for 20h; Green chemistry; chemoselective reaction; | 100% |
| With ethanol; platinum Hydrogenation; | |
| With water; palladium Hydrogenation; |
| Conditions | Yield |
|---|---|
| With urea-hydrogen peroxide at 85℃; for 0.116667h; | A 87% B 9% |
| With dihydrogen peroxide In water at 30 - 35℃; for 24h; Sealed tube; Green chemistry; | A 66% B 60% |
| With dihydrogen peroxide; titanium(IV) isopropylate; L-Tartaric acid; silica gel In methanol; water at 25℃; for 4h; Title compound not separated from byproducts; | A 96 % Spectr. B 2% |
| Conditions | Yield |
|---|---|
| With nitronium tetrafluoborate In dichloromethane at 25℃; for 5h; | 68% |
| With peroxynitrous acid at 25℃; for 0.166667 - 4h; pH=7.4 - 12.7; Reactivity; phosphate buffer; | 3.14% |
| With bromine In water at 20℃; Equilibrium constant; Thermodynamic data; ΔH, ΔS, various temperature; |
A
sulfolane
| Conditions | Yield |
|---|---|
| With sulfur dioxide for 24h; Ambient temperature; | A 20% B n/a |
3-Isopropoxythiolane 1,3-dioxide
sulfolane
| Conditions | Yield |
|---|---|
| With nickel; isopropyl alcohol at 175℃; under 51485.6 Torr; Hydrogenation; |
| Conditions | Yield |
|---|---|
| With sulfur dioxide; tetraethylammonium bromide In acetonitrile at 60 - 80℃; electrolysis; | A 45 % Turnov. B 54 % Turnov. |
| Conditions | Yield |
|---|---|
| With hydrogen; nickel at 20℃; Kinetics; rate of hydrogenation as a function of deformation of crystal structure of the catalyst; other catalysts : Rh, Pd and Pt; |
| Conditions | Yield |
|---|---|
| With sulfur dioxide; tetraethylammonium bromide In acetonitrile at 60 - 80℃; electrolysis; | A 45 % Turnov. B 45 % Turnov. |
| Conditions | Yield |
|---|---|
| With chloroform |
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The Sulfolane is an organic compound with the formula C4H8O2S. The IUPAC name of this chemical is thiolane 1,1-dioxide. With the CAS registry number 126-33-0, it is also named as 2,3,4,5-Tetrahydrothiophene-1,1-dioxide. The product's category is Organics. Besides, it is a colourless crystal.
Physical properties about Sulfolane are: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 13.961; (4)ACD/KOC (pH 7.4): 13.961; (5)#H bond acceptors: 2; (6)Polar Surface Area: 42.52 Å2; (7)Index of Refraction: 1.486; (8)Molar Refractivity: 27.337 cm3; (9)Molar Volume: 95.289 cm3; (10)Polarizability: 10.837×10-24cm3; (11)Surface Tension: 35.61 dyne/cm; (12)Density: 1.261 g/cm3; (13)Flash Point: 170.678 °C; (14)Enthalpy of Vaporization: 50.357 kJ/mol; (15)Boiling Point: 285.568 °C at 760 mmHg; (16)Vapour Pressure: 0.005 mmHg at 25°C.
Preparation: the original method was to first allow butadiene to react with sulfur dioxide. This yields sulfolene, which was then hydrogenated using Raney nickel as a catalyst to give sulfolane.
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Uses of Sulfolane: it is widely used as an industrial solvent, especially in the extraction of aromatic hydrocarbons from hydrocarbon mixtures and to purify natural gas. Sulfolane was found to be highly effective in separating high purity aromatic compounds from hydrocarbon mixtures using liquid-liquid extraction. This process is still widely used today in refineries and the petrochemical industry. Because sulfolane is one of the most efficient industrial solvents for purifying aromatics, the process operates at a relatively low solvent-to-feed ratio, making sulfolane relatively cost effective compared to similar-purpose solvents. In addition, it is selective in a range that complements distillation; where sulfolane can't separate two compounds, distillation easily can and vice versa, keeping sulfolane units useful for a wide range of compounds with minimal additional cost.
When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. When you are using it, do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer) and avoid contact with eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: C1CCS(=O)(=O)C1
(2)InChI: InChI=1/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2
(3)InChIKey: HXJUTPCZVOIRIF-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2
(5)Std. InChIKey: HXJUTPCZVOIRIF-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1250mg/kg (1250mg/kg) | Russian Pharmacology and Toxicology Vol. 42, Pg. 97, 1979. | |
| mouse | LD50 | intravenous | 1080mg/kg (1080mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 119, Pg. 423, 1959. |
| mouse | LD50 | oral | 1900mg/kg (1900mg/kg) | "Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969Vol. -, Pg. 560, 1969. | |
| rabbit | LD50 | skin | 3180uL/kg (3.18mL/kg) | LIVER: OTHER CHANGES KIDNEY, URETER, AND BLADDER: OTHER CHANGES SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | National Technical Information Service. Vol. OTS0535072, |
| rat | LC | inhalation | > 250mg/m3/8H (250mg/m3) | National Technical Information Service. Vol. OTS0535072, | |
| rat | LD50 | intraperitoneal | 1600mg/kg (1600mg/kg) | Toxicologist. Vol. 4, Pg. 22, 1984. | |
| rat | LD50 | oral | 1540uL/kg (1.54mL/kg) | American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969. | |
| rat | LD50 | skin | > 3800mg/kg (3800mg/kg) | British Journal of Industrial Medicine. Vol. 23, Pg. 302, 1966. | |
| rat | LD50 | subcutaneous | 1620uL/kg (1.62mL/kg) | National Technical Information Service. Vol. OTS0535072, |
