ETHYL 1,3-DITHIOLANE-2-CARBOXYLATE

The 1,3-Dithiolane-2-carboxylicacid, ethyl ester, with the CAS registry number 20461-99-8, is also known as 2-Carboethoxydithiolane. It belongs to the product categories of Heterocyclic Compounds; Sulfur Compounds (for Synthesis); Synthetic Organic Chemistry. Its EINECS registry number is 243-837-9. This chemical's molecular formula is C₆H₁₀O₂S₂ and molecular weight is 178.2724. What's more, both its IUPAC name and systematic name are the same which is Ethyl 1,3-dithiolane-2-carboxylate.

Physical properties about 1,3-Dithiolane-2-carboxylicacid, ethyl ester are: (1)ACD/LogP: 1.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.26; (4)ACD/LogD (pH 7.4): 1.26; (5)ACD/BCF (pH 5.5): 5.37; (6)ACD/BCF (pH 7.4): 5.37; (7)ACD/KOC (pH 5.5): 115.89; (8)ACD/KOC (pH 7.4): 115.89; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 76.9 Å²; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 45.74 cm³; (15)Molar Volume: 141.7 cm³; (16)Polarizability: 18.13×10^-24 cm³; (17)Surface Tension: 45.8 dyne/cm; (18)Density: 1.257 g/cm³; (19)Flash Point: 119.3 °C; (20)Enthalpy of Vaporization: 49.7 kJ/mol; (21)Boiling Point: 259.4 °C at 760 mmHg; (22)Vapour Pressure: 0.013 mmHg at 25 °C.

Use of 1,3-Dithiolane-2-carboxylicacid, ethyl ester: it is used to produce other chemicals. For example, it is used to produce 1-Methyl-2-carboethoxy-1,3-dithiolanium fluorosulfonate. The reaction occurs with solvent CH₂Cl₂. In addition, this reaction will occur at the ambient temperature for 16 hours. The yield is 93%.

When you are dealing with this chemical, you should be very careful. You do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). In addition, you must avoid contacting with skin and eyes.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)C1SCCS1
(2) InChI: InChI=1/C6H10O2S2/c1-2-8-5(7)6-9-3-4-10-6/h6H,2-4H2,1H3
(3) InChIKey: OMCSHTHLIQOHDD-UHFFFAOYAU