ChemicalBook--->CAS DataBase List--->2689-68-1

2689-68-1

2689-68-1 Structure

2689-68-1 Structure
IdentificationBack Directory
[Name]

METHYL 4-OXOTETRAHYDROTHIOPHENE-3-CARBOXYLATE
[CAS]

2689-68-1
[Synonyms]

AKOS 92615
methyl tetrahydro-4-oxo-3-thenoate
4-CARBOMETHOXYTETRAHYDRO-3-THIOPHENE
4-CARBOMETHOXYTETRAHYDRO-3-THIOPHENONE
METHYL 3-OXOTETRAHYDROTHIOPHENE4-CARBOXYLATE
METHYL 4-OXOTETRAHYDROTHIOPHENE-3-CARBOXYLATE
Methyl 4-oxotetrahydrothiophene-3-carboxylate ,97%
Methyl 4-oxotetrahydrothiophene-3-carboxylate, 95+%
tetrahydro-4-oxo-3-thiophenecarboxylicacimethylester
Methyl 4-oxotetrahydrothiophene-3-carboxylate , Tech.
4-Oxo-Tetrahydro-Thiophene-3-CarboxylicAcidMethylEster
Tetrahydro-4-oxo-3-thiophenecarboxylic acid methyl ester
Methyl 4-oxotetrahydrothiophene-3-carboxylate, technical
METHYL 4-OXOTETRAHYDROTHIOPHENE-3-CARBOXYLATE ISO 9001:2015 REACH
3-(Methoxycarbonyl)-4-oxotetrahydrothiophene, 3-(Methoxycarbonyl)-4-oxothiolane
[EINECS(EC#)]

220-256-9
[Molecular Formula]

C6H8O3S
[MDL Number]

MFCD00052381
[MOL File]

2689-68-1.mol
[Molecular Weight]

160.19
Chemical PropertiesBack Directory
[Melting point ]

37-38 °C
[Boiling point ]

95 °C
[density ]

1.309±0.06 g/cm3(Predicted)
[storage temp. ]

Keep in dark place,Sealed in dry,2-8°C
[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
[InChIKey]

LEAKUJFYXNILRB-UHFFFAOYSA-N
[SMILES]

C1SCC(=O)C1C(OC)=O
[EPA Substance Registry System]

3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester(2689-68-1)
Safety DataBack Directory
[Hazard Codes ]

Xi
[Risk Statements ]

36/37/38
[Safety Statements ]

26-37/39
[Hazard Note ]

Irritant
[HazardClass ]

IRRITANT
[HS Code ]

29339900
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Toluene-->Sodium Methoxide-->Methyl acrylate-->Methyl thioglycolate-->Dimethyl Thiodiglycolate-->DIMETHYL 3-THIAADIPATE-->acrylic acid methyl ester
[Preparation Products]

Cantharidin-->METHYL 4-AMINOTHIOPHENE-3-CARBOXYLATE-->METHYL 3-OXOTETRAHYDROTHIOPHENE-2-CARBOXYLATE-->Thieno[3,4-c]furan-1,3(4H,6H)-dione-->5,7-dihydro-2-methylthieno[3,4-d]pyrimidin-4-ol
Hazard InformationBack Directory
[Chemical Properties]

METHYL 4-OXOTETRAHYDROTHIOPHENE-3-CARBOXYLATE is White solid
[Uses]

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
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