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CAS No.: | 1469-73-4 |
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Name: | 4-methyl-1,3,2-dioxathiolane 2-oxide |
Article Data: | 14 |
Molecular Structure: | |
Formula: | C3H6O3S |
Molecular Weight: | 122.145 |
Synonyms: | 1,2-Propanediol,cyclic sulfite (8CI);Propylene sulfite (6CI,7CI);1,2-Propylene glycolsulfite;4-Methyl-2-oxo-1,3,2-dioxathiolane;4-Methyl-[1,3,2]dioxathiolane2-oxide;NSC 44145;NSC 525703;4-Methyl-1,3-dioxa-2-thia(IV)cyclopentan-2-one;Sulfurous acid, cyclic propylene ester;Sulfurous acid, cyclic ester with 1,2-propanediol; |
Density: | 1.46 g/cm3 |
Boiling Point: | 175 °C at 760 mmHg |
Flash Point: | 56.6 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36 |
Safety: | 26-36/37 |
PSA: | 54.74000 |
LogP: | 0.86610 |
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The 1,3,2-Dioxathiolane,4-methyl-, 2-oxide, with the CAS registry number 1469-73-4, is also known as 4-Methyl-1,3-dioxa-2-thia(IV)cyclopentan-2-one. This chemical's molecular formula is C3H6O3S and molecular weight is 122.14. What's more, its systematic name is 4-Methyl-1,3,2-dioxathiolane 2-oxide.
Physical properties of 1,3,2-Dioxathiolane,4-methyl-, 2-oxide are: (1)ACD/LogP: -0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.82; (4)ACD/LogD (pH 7.4): -0.82; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.53; (8)ACD/KOC (pH 7.4): 8.53; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 54.74 Å2; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 26.22 cm3; (15)Molar Volume: 83.2 cm3; (16)Polarizability: 10.39×10-24cm3; (17)Surface Tension: 60.3 dyne/cm; (18)Density: 1.46 g/cm3; (19)Flash Point: 56.6 °C; (20)Enthalpy of Vaporization: 39.44 kJ/mol; (21)Boiling Point: 175 °C at 760 mmHg; (22)Vapour Pressure: 1.57 mmHg at 25°C.
Preparation: this chemical can be prepared by propane-1,2-diol by heating. This reaction will need reagent SOCl2 and solvent CH2Cl2 with the reaction time of 1 hour. The yield is about 90%.
Uses of 1,3,2-Dioxathiolane,4-methyl-, 2-oxide: it can be used to produce 4-methyl-ethylene sulfate under ice bath. It will need reagents KMnO4, H2SO4 and solvents H2O, CH2Cl2. The yield is about 61%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1COS(=O)O1
(2)InChI: InChI=1S/C3H6O3S/c1-3-2-5-7(4)6-3/h3H,2H2,1H3
(3)InChIKey: SJHAYVFVKRXMKG-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LDLo | intraperitoneal | 500mg/kg (500mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 8, Pg. 107, 1956. |