CAS No.822-38-8,ETHYLENE TRITHIOCARBONATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	822-38-8
Name:	ETHYLENE TRITHIOCARBONATE
Article Data:	43

Formula:	C₃H₄S₃
Molecular Weight:	136.263
Synonyms:	Carbonicacid, trithio-, cyclic ethylene ester (6CI,7CI,8CI);Ethylene glycol, cyclictrithiocarbonate (8CI);4,5-Dihydro-1,3-Dithiole-2-thione;Cyclic ethylenetrithiocarbonate;Ethylene trithiocarbonate;NSC 6746;Trithiocarbonic acid,cyclic ethylene ester;
EINECS:	212-498-9
Density:	1.47 g/cm³
Melting Point:	34-36 °C(lit.)
Boiling Point:	307 °C at 760 mmHg
Flash Point:	139.5 °C
Appearance:	Yellow low melting solid
Safety:	23-24/25
Transport Information:	UN 3339 9
PSA:	82.69000
LogP:	1.75130

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The 1,3-Dithiolane-2-thione with CAS registry number of 822-38-8 is also known as Ethylene trithiocarbonate. The IUPAC name and product name are the same. Its EINECS registry number is 212-498-9. In addition, the formula is C₃H₄S₃ and the molecular weight is 136.26. This chemical is a yellow low melting solid that should be stored in sealed containers with the temperature of 2-8 °C. During using it, do not breathe gas/fumes/vapour/spray and avoid contact or skin and eyes.

Physical properties about 1,3-Dithiolane-2-thione are: (1)ACD/LogP: 0.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.63; (4)ACD/LogD (pH 7.4): 0.63; (5)ACD/BCF (pH 5.5): 1.78; (6)ACD/BCF (pH 7.4): 1.78; (7)ACD/KOC (pH 5.5): 52.67; (8)ACD/KOC (pH 7.4): 52.67; (9)Index of Refraction: 1.732; (10)Molar Refractivity: 37.02 cm³; (11)Molar Volume: 92.5 cm³; (12)Surface Tension: 74.4 dyne/cm; (13)Density: 1.47 g/cm³; (14)Flash Point: 139.5 °C; (15)Enthalpy of Vaporization: 52.57 kJ/mol; (16)Boiling Point: 307 °C at 760 mmHg; (17)Vapour Pressure: 0.00135 mmHg at 25 °C.

Preparation of 1,3-Dithiolane-2-thione: it is prepared by reaction of ethane-1,2-dithiol with carbon disulfide. The reaction needs reagent NaOH with other condition of heating for 2 hours. The yield is about 90 %.

1,3-Dithiolane-2-thione is prepared by reaction of ethane-1,2-dithiol with carbon disulfide.

Uses of 1,3-Dithiolane-2-thione: it is used to produce trithiocarbonic acid benzyl ester vinyl ester by reaction with bromomethyl-benzene. The reaction occurs with reagent lithium diisopropylamide and solvent tetrahydrofuran at the temperature of -78 °C for 2 hours. The yield is about 83 %.

1,3-Dithiolane-2-thione is used to produce trithiocarbonic acid benzyl ester vinyl ester by reaction with bromomethyl-benzene.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1CSC(=S)S1
2. InChI: InChI=1S/C3H4S3/c4-3-5-1-2-6-3/h1-2H2
3. InChIKey: XCWPBWWTGHQKDR-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	500mg/kg (500mg/kg)		European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 17, Pg. 235, 1982.