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| CAS No.: | 77-79-2 | |||
|---|---|---|---|---|
| Name: | 3-SULFOLENE | |||
| Molecular Structure: | ||||
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| Formula: | C4H6 O2 S | |||
| Molecular Weight: | 118.156 | |||
| Synonyms: | 2,5-Dihydrothiophen-1,1-dioxide;2,5-Dihydrothiophene 1,1-dioxide; 2,5-Dihydrothiophene S,S-dioxide;2,5-Dihydrothiophene dioxide; 2,5-Dihydrothiophene sulfone; 3-Sulfolene;Butadiene sulfone; NSC 48532; NSC 56373; Sulfolene; Sulpholene; b-Sulfolene | |||
| EINECS: | 201-059-7 | |||
| Density: | 1.3 | |||
| Melting Point: | 65 - 66 C | |||
| Boiling Point: | Decomposes | |||
| Flash Point: | 112 C | |||
| Solubility: | Soluble | white crystals | ||
| Hazard Symbols: | UN NO. | |||
| Risk Codes: | R36/37/38; | |||
| Safety: | 107004 | |||
| Transport Information: | 25kgs | |||
| PSA: | 42.52000 | |||
| LogP: | 1.05180 | |||
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diallyl sulfone
- 77-79-2
3-Sulfolene
| Conditions | Yield |
|---|---|
| With C34H43Cl2N3O2Ru In dichloromethane at 35℃; for 0.5h; Inert atmosphere; | 98% |
| Grubbs catalyst first generation In dichloromethane for 4h; Heating; | 97% |
| With C46H54Cl2FeN2O3Ru(1+)*I(1-) In dichloromethane at 35℃; for 0.5h; | 97% |
| Conditions | Yield |
|---|---|
| With ferrocene; sulfur dioxide at 100℃; under 5250.53 - 20252 Torr; for 1h; Product distribution / selectivity; | 88% |
| With palladium(II) acetylacetonate; sulfur dioxide; triethylaluminum; triphenylphosphine In toluene at 100℃; for 10h; | 80% |
| With sulfur dioxide in Gegenwart von Polymerisationsinhibitoren; |
- 53336-42-8
3-bromo-2,3-dihydro-thiophene-1,1-dioxide
A
- 77-79-2
3-Sulfolene
B
- 108919-88-6
4-vinyl-2-sulfolene
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at -78℃; for 2h; | A 26% B 41% |
- 53336-42-8
3-bromo-2,3-dihydro-thiophene-1,1-dioxide
A
- 77-79-2
3-Sulfolene
B
- 1192-16-1
2,3-dihydrothiophene-1,1-dioxide
C
- 108919-90-0
4-tert-butyl-2-sulfolene
D
- 57278-92-9
(+/-)-2-(tert-butyl)-2,5-dihydrothiophene 1,1-dioxide
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at -78℃; for 2h; | A 26% B 13% C 4% D 4% |
| In tetrahydrofuran at -78℃; for 2h; | A 26% B 13% C 18% D 4% |
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; acetic acid |
- 53336-42-8
3-bromo-2,3-dihydro-thiophene-1,1-dioxide
- 67-64-1
acetone
A
- 77-79-2
3-Sulfolene
B
- 4055-13-4
2-(1-hydroxy-1-methylethyl)-3-sulfolene
| Conditions | Yield |
|---|---|
| With magnesium; mercury dichloride In tetrahydrofuran Ambient temperature; Irradiation; |
- 53336-42-8
3-bromo-2,3-dihydro-thiophene-1,1-dioxide
A
- 27092-46-2
thiophene-1,1-dioxide
B
- 77-79-2
3-Sulfolene
C
- 1192-16-1
2,3-dihydrothiophene-1,1-dioxide
| Conditions | Yield |
|---|---|
| With potassium In toluene Ambient temperature; |
- 53336-42-8
3-bromo-2,3-dihydro-thiophene-1,1-dioxide
- 77-79-2
3-Sulfolene
| Conditions | Yield |
|---|---|
| With zinc In tetrahydrofuran Heating; Yield given; |
| 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; |
- 77-79-2
3-Sulfolene
- 13031-76-0
3-hydroxytetrahydrothiophene 1,1-dioxide
| Conditions | Yield |
|---|---|
| With potassium hydroxide In water at 20℃; for 16h; Inert atmosphere; | 100% |
| With sodium hydroxide at 40℃; for 12h; Inert atmosphere; | 95.6% |
| With water; potassium hydroxide at 40℃; for 4h; | 88% |
| With sodium hydroxide In water at 20℃; for 24h; | 87% |
| With potassium hydroxide |
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Chemistry
Chemistry informtion about 2,5-Dihydrothiophene Dioxide (CAS NO.77-79-2) is:
IUPAC Name: 2,5-Dihydrothiophene 1,1-Dioxide
Synonyms: Sulfolene ; 1-Thia-3-Cyclopentene1,1-Dioxide ; 2,5-Dihydrothiophene Dioxide ; 2,5-Dihydrothiophenedioxide ; 2,5-Dihydrothiophenesulfone ; Beta-Sulfolene ; Nci-C04557 ; Sulfol-3-Ene
Product Categories: Sulfur Compounds (for Synthesis) ; Synthetic Organic Chemistry
MF: C4H6O2S
MW: 118.15
EINECS: 201-059-7
Density: 1.333 g/cm3
Melting Point: 65-66 °C(lit.)
Flash Point: 188.4 °C
Boiling Point: 299.2 °C at 760 mmHg
Vapour Pressure: 0.00215 mmHg at 25°C
Enthalpy of Vaporization: 51.76 kJ/mol
Merck: 14,8956
BRN: 107004
Stability: Stable, but decomposes above the melting point. Combustible. Incompatible with strong oxidizing agents.
Following is the molecular structure of 2,5-Dihydrothiophene Dioxide (CAS NO.77-79-2) is:
Uses
In electrochemical fluorination, 2,5-Dihydrothiophene Dioxide (CAS NO.77-79-2) can increase the yield of perfluorooctanesulfonyl fluoride by about 70%. It is "highly soluble in anhydrous HF and increases the conductivity of the electrolyte solution." In this application, it undergoes a ring opening and is fluorinated to form perfluorobutanesulfonyl fluoride.
Production
Raw materials are Sulfur dioxide --> Hydroquinone --> 1,3-Butadiene ,preparation products is Sulfolane .
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1700mg/kg (1700mg/kg) | Pharmaceutical Chemistry Journal Vol. 12, Pg. 1568, 1978. | |
| mouse | LD50 | oral | 1600mg/kg (1600mg/kg) | behavioral: somnolence (general depressed activity) behavioral: convulsions or effect on seizure threshold gastrointestinal: change in structure or function of esophagus | National Technical Information Service. Vol. OTS0534337, |
| rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974. | |
| rat | LD50 | intraperitoneal | 3200mg/kg (3200mg/kg) | behavioral: somnolence (general depressed activity) behavioral: convulsions or effect on seizure threshold gastrointestinal: changes in structure or function of salivary glands | National Technical Information Service. Vol. OTS0534337, |
| rat | LD50 | oral | 2547mg/kg (2547mg/kg) | behavioral: tremor behavioral: ataxia gastrointestinal: changes in structure or function of salivary glands | National Technical Information Service. Vol. OTS0546574, |
Consensus Reports
NCI Carcinogenesis Bioassay (gavage); No Evidence: mouse, rat NCITR* National Cancer Institute Carcinogenesis Technical Report Series. (Bethesda, MD 20014) No. NCI-CG-TR-102 ,1978. . Reported in EPA TSCA Inventory.
Safety Profile
Moderately toxic by ingestion and intraperitoneal routes. When heated to decomposition it emits toxic fumes of SOx.
Hazard Codes:
Xi
Risk Statements:
R41:Risk of serious damage to the eyes.
Safety Statements:
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S37/39:Wear suitable gloves and eye/face protection.
WGK Germany: 1
RTECS: XM9100000
Specification
2,5-Dihydrothiophene Dioxide (CAS NO.77-79-2) is a white crystalline solid.
First Aid Measures:
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin: Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion: Get medical aid. Wash mouth out with water.
Inhalation: Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
Handling and Storage:
Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
Storage: Store in a cool, dry place. Keep container closed when not in use.