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| CAS No.: | 1120-71-4 |
|---|---|
| Name: | 1,3-Propanesultone |
| Molecular Structure: | |
|
|
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| Formula: | C3H6O3S |
| Molecular Weight: | 122.145 |
| Synonyms: | 1-Propanesulfonicacid, 3-hydroxy-, g-sultone (6CI);1,2-Oxathiolane,2,2-dioxide;1,3-Trimethylene sultone;3-Hydroxy-1-propanesulfonic acidsultone;3-Hydroxy-1-propanesulfonic acid g-sultone;NSC 42386;Propane sultone;Propyl sultone;g-Propane sultone;1,3 Propane sultone (1,3 PS);1,3 Propanesultone;1,3-Propanesultone; |
| EINECS: | 214-317-9 |
| Density: | 1.392 g/cm3 |
| Melting Point: | 30-33 °C(lit.) |
| Boiling Point: | 297.595 °C at 760 mmHg |
| Flash Point: | 133.781 °C |
| Solubility: | Slightly soluble in water |
| Appearance: | Clear crystals |
| Hazard Symbols: |
 T
|
| Risk Codes: | 45-21/22 |
| Safety: | 53-45-99 |
| Transport Information: | UN 2810 6.1/PG 3 |
| PSA: | 51.75000 |
| LogP: | 0.81730 |
3-hydroxypropanesulfonic acid
1,3-propanesultone
| Conditions | Yield |
|---|---|
| Stage #1: 3-hydroxypropanesulfonic acid With pyridinium p-toluenesulfonate at 55℃; for 2.5h; Large scale; Stage #2: With calcium oxide for 2h; Temperature; Reflux; Large scale; | 99.4% |
| With VT-6 titanium alloy at 145 - 160℃; under 1 - 3.0002 Torr; | 94.8% |
| With 2-Butoxyethanol |
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; sodium hydrogensulfite; triethylamine In water at 70℃; for 6h; Reagent/catalyst; Temperature; | 89% |
1,3-propanesultine
A
1,3-propanesultone
B
3-chloro-n-propanesulfonyl chloride
| Conditions | Yield |
|---|---|
| With chlorine In water | A 77% B 13% |
1,3-propanesultine
1,3-propanesultone
| Conditions | Yield |
|---|---|
| With ruthenium trichloride; sodium hypochlorite In dichloromethane; water at 15℃; for 1h; Temperature; Solvent; | 70% |
| With 3-chloro-benzenecarboperoxoic acid In chloroform-d1 |
3-sulfanylpropanol
A
1,3-propanesultone
B
3-chloro-n-propanesulfonyl chloride
| Conditions | Yield |
|---|---|
| With chlorine In water at 0℃; for 0.166667h; | A 24% B 24% |
3-chloro-propane-1-sulfonic acid
1,3-propanesultone
| Conditions | Yield |
|---|---|
| Unter vermindertem Druck; | |
| at 140 - 200℃; under 750.075 Torr; | 32 g |
3-hydroxy-1-propanesulfonyl chloride
1,3-propanesultone
| Conditions | Yield |
|---|---|
| With butan-1-ol In chloroform-d1 Rate constant; Ambient temperature; further reagent and solvent : Et3N, EtOD; |
N-nitrosopropanesultam
A
1,3-propanesultone
B
isothiazolidine 1,1-dioxide
C
3-hydroxypropanesulfonic acid
| Conditions | Yield |
|---|---|
| With sodium carbonate In chloroform Product distribution; Heating; other sultams, var. reagents; | A 5 % Spectr. B 18 % Spectr. C 70 % Spectr. |
sodium 3-hydroxy-1-propanesulfinate
A
1,3-propanesultone
B
3-hydroxy-1-propanesulfonyl chloride
| Conditions | Yield |
|---|---|
| With chlorine In dichloromethane Yield given. Yields of byproduct given; |
| Conditions | Yield |
|---|---|
| With 3-chloro-benzenecarboperoxoic acid |
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1.Introduction of 1,3-propane sultone
1,3-propane sultone had been manufactured and used in limited amounts in the 1950s and 1960s, and for a very few purposes until the 1970s.it is colorless or yellowish transparent liquid when above 31℃,and colorless transparent crystal when below 31℃.it is an important chemical intermediates.1,3-propane sultone(1120-71-4) is hardly soluble in water.In the German chemical industry.1,3-propane sultone should be stored in shady and cool warehouse and mainlly used as surfactant and pharmaceutical Intermediates .
2.Properties of 1,3-propane sultone
(1)ACD/LogP: -0.776 (2)ACD/LogD (pH 5.5): -0.78 (3)ACD/LogD (pH 7.4): -0.78
(4) ACD/BCF (pH 5.5): 1.00 (5)ACD/BCF (pH 7.4): 1.00 (6) ACD/KOC (pH 5.5): 9.01 ACD/KOC (pH 7.4): 9.01
(7) Polar Surface Area: 51.75 ?2 (8) Index of Refraction: 1.478 Molar Refractivity: 24.447 cm3
(9) Molar Volume: 86.333 cm3 Polarizability: 9.692 10-24cm3 (10) Surface Tension: 40.1710014343262 dyne/cm Density: 1.415 g/cm3
(11) Flash Point: 133.781 °C (12)Enthalpy of Vaporization: 51.595 kJ/mol (13) Boiling Point: 297.595 °C at 760 mmHg Vapour Pressure: 0.0020000000949949 mmHg at 25°C
3.Structure descriptors of 1,3-propane sultone
SMILES:C1COS(=O)(=O)C1
Std. InChI:InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2
Std. InChIKey:FSSPGSAQUIYDCN-UHFFFAOYSA-N
4.Safty informations of 1,3-propane sultone
Hazard Codes :
T
Risk Statements: R45:May cause cancer ;R21/22 :Harmful in contact with skin and if swallowed .
Safety Statements :S53:Avoid exposure - obtain special instruction before use;S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
RIDADR : UN 2810 6.1/PG 3
WGK Germany : 3
5.Taxicity of 1,3-propane sultone
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | source |
| mouse | LD50 | intraperitoneal | 100mg/kg (100mg/kg) | SKIN AND APPENDAGES (SKIN): HAIR: OTHER SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | National Technical Information Service. Vol. OTS0555330 |
| mouse | LD50 | oral | 400mg/kg (400mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD SKIN AND APPENDAGES (SKIN): HAIR: OTHER BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | National Technical Information Service. Vol. OTS0555330 |
| mouse | LDLo | skin | 1000gm/kg (1000000mg/kg) | Toxicology. Vol. 6, Pg. 139, 1976. | |
| rat | LDLo | inhalation | 2140mg/m3/6H (2140mg/m3) | SKIN AND APPENDAGES (SKIN): HAIR: OTHER SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION | National Technical Information Service. Vol. OTS0555330 |
| rat | LD50 | intraperitoneal | 100mg/kg (100mg/kg) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | National Technical Information Service. Vol. OTS0555330, |
| rat | LD50 | oral | 100mg/kg (100mg/kg) | GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | National Technical Information Service. Vol. OTS0555330, |
| rat | LD50 | subcutaneous | 135mg/kg (135mg/kg) | Zeitschrift fuer Krebsforschung. Vol. 75, Pg. 69, 1970 |
