1,3,2-Dioxathiolane,4-methyl-, 2-oxide supplier

Name
4-methyl-1,3,2-dioxathiolane 2-oxide
EINECS
CAS No. 1469-73-4
Article Data14
CAS DataBase
Density 1.46 g/cm³
Solubility
Melting Point
Formula C₃H₆O₃S
Boiling Point 175 °C at 760 mmHg
Molecular Weight 122.145
Flash Point 56.6 °C
Transport Information
Appearance
Safety 26-36/37
Risk Codes 36
Molecular Structure
Hazard Symbols Xi
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;
PSA 54.74000
LogP 0.86610

1,3,2-Dioxathiolane,4-methyl-, 2-oxide Specification

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%.

1,3,2-Dioxathiolane,4-methyl-, 2-oxide can be prepared by propane-1,2-diol by heating

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%.

1,3,2-Dioxathiolane,4-methyl-, 2-oxide can be used to produce 4-methyl-ethylene sulfate under ice bath

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.

Product Name

4-methyl-1,3,2-dioxathiolane 2-oxide

1,3,2-Dioxathiolane,4-methyl-, 2-oxide Specification

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