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Chemical Product CAS:3741-38-61,3,2-Dioxathiolane,2-oxide

CAS:3741-38-6
1,3,2-Dioxathiolane,2-oxide

  • CAS No:

    3741-38-6
  • Name:

    1,3,2-Dioxathiolane,2-oxide
  • Molecular Formula:

    C2H4O3S
  • Molecular Weight:

    108.11
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1,3,2-Dioxathiolane,2-oxide ( CASNO:3741-38-6 )

Identification and Related Records
Name:
1,3,2-Dioxathiolane,2-oxide
CAS Registry number:
3741-38-6
Iupac name:
1,3,2-dioxathiolane 2-oxide
Synonyms:
Ethyleneglycol, cyclic sulfite (8CI)
Ethylene sulfite (6CI)
1,2-Ethylene sulfite
1,3-Dioxa-2-thiacyclopentane oxide
Cyclic ethylene sulfite
Glycol sulfite
NSC 3225
EINECS(EC#):
223-131-7
Molecular Formula:
C2H4O3S
Molecular Weight:
108.11
Inchi:
InChI=1/C2H4O3S/c3-6-4-1-2-5-6/h1-2H2
InChIKey:
WDXYVJKNSMILOQ-UHFFFAOYSA-N
Canonical SMILES:
C1COS(=O)O1
Chemical and Physical Properties
Appearance:
clear colourless liquid
Density:
1.426
Melting Point:
-17
Boiling Point:
172-174℃
Refractive Index:
1.445-1.447
Flash Point:
79℃
Solubilities:
Very soluble
Stability:
Stable under normal temperatures and pressures.
Storage temp:
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Computed Properties:
Molecular Weight:108.11636 [g/mol]
Molecular Formula:C2H4O3S
XLogP3-AA:0
H-Bond Donor:0
H-Bond Acceptor:4
Rotatable Bond Count:0
Exact Mass:107.988115
MonoIsotopic Mass:107.988115
Topological Polar Surface Area:54.7
Heavy Atom Count:6
Formal Charge:0
Complexity:63.2
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Ring Count:1
Effective Rotor Count:0.8
Conformer Sampling RMSD:0.4
CID Conformer Count:1
Safety and Handling
Safety Statements:
S24/25
Safety:
Poison by intraperitoneal route. Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits toxic fumes of SOx. See also SULFITES.
Specification:
The Cyclic ethylene sulfite with the cas number 3741-38-6. It is also called 1,3,2-dioxathiolane 2-oxide, which is also it's IUPAC name, and it's system Names are (1)1,3,2-Dioxathiolane, 2-oxide ; (2)Ethylene glycol, cyclic sulfite (8CI) ; (3)Ethylene sulphite. It belongs to the following product categories: Biphenyl & Diphenyl ether. Physical properties about Cyclic ethylene sulfite are: (1)ACD/LogP: -1.31 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): -1.31 ; (4)ACD/LogD (pH 7.4): -1.31 ; (5)ACD/BCF (pH 5.5): 1 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 4.6 ; (8)ACD/KOC (pH 7.4): 4.6 ; (9)#H bond acceptors: 3 ; (10)#H bond donors: 0 ; (11)#Freely Rotating Bonds: 0 ; (12)Polar Surface Area: 54.74Å2 ; (13)Index of Refraction: 1.569 ; (14)Molar Refractivity: 21.61 cm3 ; (15)Molar Volume: 65.9 cm3 ; (16)Polarizability: 8.56 ×10-24cm3 ; (17)Surface Tension: 75.1 dyne/cm ; (18)Density: 1.64 g/cm3 ; (19)Flash Point: 57 °C ; (20)Enthalpy of Vaporization: 39.03 kJ/mol ; (21)Boiling Point: 170.6 °C at 760 mmHg ; (22)Vapour Pressure: 1.94 mmHg at 25°C Preparation of Cyclic ethylene sulfite: Cyclic ethylene sulfite can be generated from oxirane according to the following chemical equation in SO2 as reagent, with tetraethylammonium bromide as catalytic agent at 110-120°C for 3 hour(s). Yield is 70 %.

Uses of Cyclic ethylene sulfite: Cyclic ethylene sulfite can be widely used as a reactant in many reaction, for instance, [1,3,2]dioxathiolane 2,2-dioxide can be obtained from Cyclic ethylene sulfite in many conditions. One of it's conditions is that reaction undergo in CCl4 and H2O as solvent with RuO4, sodium hypochlorite as reagent under ambient temperature for 1.5 hour(s). Yield is 73 %.

When you are using this chemical, please be cautious about it as the following: It is quite irritating to eyes, respiratory system and skin. When you are using this chemical, please wear suitable gloves and eye/face protection to avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, Do not breathe dust, because it is quite harmful by inhalation, in contact with skin and if swallowed. You can still convert the following datas into molecular structure :
(1).SMILES:O=S1OCCO1
(2).InChI:InChI=1/C2H4O3S/c3-6-4-1-2-5-6/h1-2H2
Report:
Reported in EPA TSCA Inventory.
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