Methyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate
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Methyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate
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CAS No:
4160-61-6
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Formula:
C7H10O3S
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Chemical Name:
Methyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate
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Synonyms:
2H-Thiopyran-3-carboxylic acid,tetrahydro-4-oxo-,methyl ester;Thiopyran-3-carboxylic acid,tetrahydro-4-oxo-,methyl ester;Methyl tetrahydrothiopyran-4-one-3-carboxylate;3-Carbomethoxytetrahydro-1,4-thiapyrone;3-(Carbomethoxy)tetrahydrothiopyran-4-one;3-Methoxycarbonyl-4-thianone;Methyl 4-oxo-tetrahydrothiopyran-3-carboxylate;Methyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate;Methyl 4-oxo-3,4,5,6-tetrahydro-2H-thiopyran-3-carboxylate;92119-93-2
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CAS No:
Methyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate Basic Attributes
174.2175
174.22
DTXSID40438848
2934999090
Characteristics
68.7
0.5
Clear colorless to pale yellow Liquid or Solid
1.2562 g/cm3 @ Temp: 20 °C
120 °C @ Press: 5 Torr
137℃
1.516
Safety Information
36/37/38
23-26-36/37/39
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Methyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate Use and Manufacturing
The 2.7098gNaH (60percent) was added in a dry three-necked 250ml flask burning was added 40ml ofanhydrous tetrahydrofuran (THF), stirred at room temperature for 10min, thenwas slowly added dropwise dimethyl3, 3'-thiodipropionate (10.1015g) in THF (30ml) and the solution was heated at reflux for about 1h completionof the dropwise addition, after the rinse was added 10mlTHF dropping funnel, reflux was continued after 1h, the reaction was stopped and cooled to roomtemperature. The reaction solution was dilutedwith 2percent of hydrochloric acid to adjust to pH 6-7, then extracted withdichloromethane added (30ml * 3), and the combined organic layers were washedwith saturated sodium chloride solution, the organic layer was collected anddried over anhydrous sodium sulfate was added sufficient after filtration, thesolvent was removed under reduced pressure to give a yellow filtrate oilyliquid 7.5639g, 88.7percent yield2.7098 g of NaH (60percent) was added to 250 ml of dry three-necked flask, 40 ml of anhydrous tetrahydrofuran (THF) was added, Stirred at room temperature for 10 min, A solution of dimethyl 3, 3'-thiodipropionate (10.1015 g)In THF (30 ml) was added and heated to reflux, About 1h drops finished, After adding 10mlTHF rinse the dropping funnel, Continue to return after 1h, The reaction was stopped and allowed to cool to room temperature.The reaction solution was adjusted to a pH of 6 to 7 with 2percent dilute hydrochloric acid and then extracted with dichloromethane (30 ml * 3)The layers were washed with saturated sodium chloride solution and the organic layer was collected and washed with sufficient anhydrous sodium sulfate and filtered. The filtrate was filteredThe solvent was removed by evaporation to give 7.5639 g of a yellow oily liquid, 4-oxo-tetrahydro-2H-thiopyran-3-carboxylic acid methyl ester (II)Yield 88.7percent.Step 3. Preparation of methyl 4-oxotetrahydro-2H-thiopyran -3-carboxylate; The solution of methyl acrylate in diethyl ether was cooled to 0
Computed Properties
Molecular Weight:174.22
XLogP3:0.5
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:174.03506535
Monoisotopic Mass:174.03506535
Topological Polar Surface Area:68.7
Heavy Atom Count:11
Complexity:179
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Methyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate
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