2-Thiophenecarboxylicacid, tetrahydro-3-oxo-, methyl ester (2689-69-2)

The CAS register number of Methyl 3-oxotetrahydrothiophene-2-carboxylate is 2689-69-2. It also can be called as Methyl tetrahydro-3-oxo-2-thenoate and the IUPAC name about this chemical is methyl 3-oxothiolane-2-carboxylate. The molecular formula about this chemical is C₆H₈O₃S and the molecular weight is 160.19. It belongs to the following product categories, such as Building Blocks; Heterocyclic Building Blocks; Thiophenes and so on.

Physical properties about Methyl 3-oxotetrahydrothiophene-2-carboxylate are: (1)ACD/LogP: -0.18; (2)ACD/LogD (pH 5.5): -0.18; (3)ACD/LogD (pH 7.4): -0.18; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 19.04; (7)ACD/KOC (pH 7.4): 19.04; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 68.67Ų; (11)Index of Refraction: 1.528; (12)Molar Refractivity: 37.69 cm³; (13)Molar Volume: 122.3 cm³; (14)Polarizability: 14.94x10^-24cm³; (15)Surface Tension: 47.8 dyne/cm; (16)Enthalpy of Vaporization: 48.56 kJ/mol; (17)Boiling Point: 248.4 °C at 760 mmHg; (18)Vapour Pressure: 0.0243 mmHg at 25°C.

Preparation: this chemical can be prepared by (2-ethylsulfanylcarbonyl-ethylsulfanyl)-acetic acid methyl ester. This reaction will need reagent sodium hydride and solvent tetrahydrofuran at ambient temperature. The yield is about 74%.

Uses of Methyl 3-oxotetrahydrothiophene-2-carboxylate: it can be used to produce dihydro-thiophen-3-one. This reaction will need reagent aqueous sulfuric acid.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed and it is irritating to eyes. When you are using it, wear suitable protective clothing and gloves. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)C1SCCC1=O
(2)InChI: InChI=1/C6H8O3S/c1-9-6(8)5-4(7)2-3-10-5/h5H,2-3H2,1H3
(3)InChIKey: TUSSXVYKOOVOID-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C6H8O3S/c1-9-6(8)5-4(7)2-3-10-5/h5H,2-3H2,1H3
(5)Std. InChIKey: TUSSXVYKOOVOID-UHFFFAOYSA-N