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1120-71-4

Basic Information
CAS No.: 1120-71-4
Name: 1,3-Propane sultone
Article Data: 22
Cas Database
Molecular Structure:
Molecular Structure of 1120-71-4 (1,3-Propane sultone)
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: ToxicT
Risk Codes: 45-21/22
Safety: 53-45-99
Transport Information: UN 2810 6.1/PG 3
PSA: 51.75000
LogP: 0.81730
Synthetic route
15909-83-8

3-hydroxypropanesulfonic acid

1120-71-4

1,3-propanesultone

Conditions
ConditionsYield
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
107-18-6

allyl alcohol

1120-71-4

1,3-propanesultone

Conditions
ConditionsYield
With tert.-butylhydroperoxide; sodium hydrogensulfite; triethylamine In water at 70℃; for 6h; Reagent/catalyst; Temperature;89%
24308-28-9

1,3-propanesultine

A

1120-71-4

1,3-propanesultone

B

1633-82-5

3-chloro-n-propanesulfonyl chloride

Conditions
ConditionsYield
With chlorine In waterA 77%
B 13%
24308-28-9

1,3-propanesultine

1120-71-4

1,3-propanesultone

Conditions
ConditionsYield
With ruthenium trichloride; sodium hypochlorite In dichloromethane; water at 15℃; for 1h; Temperature; Solvent;70%
With 3-chloro-benzenecarboperoxoic acid In chloroform-d1
19721-22-3

3-sulfanylpropanol

A

1120-71-4

1,3-propanesultone

B

1633-82-5

3-chloro-n-propanesulfonyl chloride

Conditions
ConditionsYield
With chlorine In water at 0℃; for 0.166667h;A 24%
B 24%
56984-95-3

3-chloro-propane-1-sulfonic acid

1120-71-4

1,3-propanesultone

Conditions
ConditionsYield
Unter vermindertem Druck;
at 140 - 200℃; under 750.075 Torr;32 g
84145-10-8

3-hydroxy-1-propanesulfonyl chloride

1120-71-4

1,3-propanesultone

Conditions
ConditionsYield
With butan-1-ol In chloroform-d1 Rate constant; Ambient temperature; further reagent and solvent : Et3N, EtOD;
108214-47-7

N-nitrosopropanesultam

A

1120-71-4

1,3-propanesultone

B

5908-62-3

isothiazolidine 1,1-dioxide

C

15909-83-8

3-hydroxypropanesulfonic acid

Conditions
ConditionsYield
With sodium carbonate In chloroform Product distribution; Heating; other sultams, var. reagents;A 5 % Spectr.
B 18 % Spectr.
C 70 % Spectr.
113309-32-3

sodium 3-hydroxy-1-propanesulfinate

A

1120-71-4

1,3-propanesultone

B

84145-10-8

3-hydroxy-1-propanesulfonyl chloride

Conditions
ConditionsYield
With chlorine In dichloromethane Yield given. Yields of byproduct given;
5684-29-7

1,2-oxathiolane

1120-71-4

1,3-propanesultone

Conditions
ConditionsYield
With 3-chloro-benzenecarboperoxoic acid
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Specification

 

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 :ToxicT

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

 

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