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HomeProduct name listMethyl 4-oxotetrahydrothiophene-3-carboxylate

Methyl 4-oxotetrahydrothiophene-3-carboxylate

  • CAS NO.:2689-68-1
  • Empirical Formula: C6H8O3S
  • Molecular Weight: 160.19
  • MDL number: MFCD00052381
  • EINECS: 220-256-9
  • SAFETY DATA SHEET (SDS)
  • Update Date: 2024-12-18 14:08:52
Methyl 4-oxotetrahydrothiophene-3-carboxylate  Structural

What is Methyl 4-oxotetrahydrothiophene-3-carboxylate ?

Chemical properties

White solid

The Uses of Methyl 4-oxotetrahydrothiophene-3-carboxylate

METHYL 4-OXOTETRAHYDROTHIOPHENE-3-CARBOXYLATE is used in the preparation of a new class of neuroleptic agents.

Synthesis

2,3,4,5-Tetrahydro-4-oxo-3-thiophene carboxylic acid, methyl ester (L75a): 25.3 g (1.1 mol) of sodium were implemented in 190 mL abs. methanol to methylate. To methylate solution 70 g (0.360 mol) (L74) was added dropwise at the boiling point and the reaction mixture was heated for 45 min under reflux. The cooling mixture was poured onto a mixture of 500 mL ice and 300 mL water, acidified with 100 mL conc. HCl and the oily precipitating product was brought to crystallize under cooling with ice/sodium chloride bath. The crystals were sucked off, resumed in 100 mL methylene chloride and dried over sodium sulfate and evaporated. There were obtained 16.7 g of pale beige crystals. The aqueous phase was extracted three times with 100 mL of methylene chloride, the organic phase dried over sodium sulfate and evaporated. 30 g of crystalline product Methyl 4-oxotetrahydrothiophene-3-carboxylate was obtained. Yield: 46.7 g of light beige crystals (81 % of theory). mp 29-31 degC. TLC: Bz:MeOH:AcOH = 45:8:4, Rf = 0.75.
Methyl 4-oxotetrahydrothiophene-3-carboxylate synthesis

Properties of Methyl 4-oxotetrahydrothiophene-3-carboxylate

Melting point: 37-38 °C
Boiling point: 95 °C
Density  1.309±0.06 g/cm3(Predicted)
storage temp.  2-8°C(protect from light)
solubility  Chloroform
form  Solid
pka 10.52±0.20(Predicted)
color  Light Yellow
InChI InChI=1S/C6H8O3S/c1-9-6(8)4-2-10-3-5(4)7/h4H,2-3H2,1H3
EPA Substance Registry System 3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester (2689-68-1)

Safety information for Methyl 4-oxotetrahydrothiophene-3-carboxylate

Signal word Warning
Pictogram(s)
ghs
Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P271:Use only outdoors or in a well-ventilated area.
P280:Wear protective gloves/protective clothing/eye protection/face protection.

Computed Descriptors for Methyl 4-oxotetrahydrothiophene-3-carboxylate

InChIKey LEAKUJFYXNILRB-UHFFFAOYSA-N
SMILES C1SCC(=O)C1C(OC)=O

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