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40862-88-2

40862-88-2 Structure

40862-88-2 Structure
IdentificationBack Directory
[Name]

Ethyl 5-methoxybenzo[b]thiophene-2-carboxylate
[CAS]

40862-88-2
[Synonyms]

Ethyl 5-methoxybenzo[b]thiophene-2-carboxylate
Benzo[b]thiophene-2-carboxylic acid, 5-methoxy-, ethyl ester
[Molecular Formula]

C12H12O3S
[MOL File]

40862-88-2.mol
[Molecular Weight]

236.29
Chemical PropertiesBack Directory
[Melting point ]

65-67 °C
[Boiling point ]

357.6±22.0 °C(Predicted)
[density ]

1.234±0.06 g/cm3(Predicted)
[storage temp. ]

2-8°C
Hazard InformationBack Directory
[Synthesis]

2-FLUORO-5-METHOXYBENZALDEHYDE

105728-90-3

Ethyl Thioglycolate

623-51-8

Ethyl 5-methoxybenzo[b]thiophene-2-carboxylate

40862-88-2

General procedure for the synthesis of ethyl 5-methoxybenzo[b]thiophene-2-carboxylate from 2-fluoro-5-methoxybenzaldehyde and ethyl thioglycolate: To a solution of N,N-dimethylformamide (DMF, 30 mL) of 2-fluoro-5-methoxybenzaldehyde (4.35 g, 28.2 mmol) was added sequentially ethyl thioglycolate (3.71 mL, 33.9 mmol) and potassium carbonate (K2CO3, 7.86 g, 57.0 mmol). The reaction mixture was stirred at 80 °C for 60 min, and after completion of the reaction, the reaction was quenched with water (300 mL). The reaction mixture was extracted with ethyl acetate (EtOAc, 2 x 200 mL), the organic layers were combined and dried over anhydrous sodium sulfate (Na2SO4). The organic layer was concentrated under reduced pressure and the resulting crude product was purified by silica gel column chromatography (eluent: 10% ethyl acetate/hexane) to afford ethyl 5-methoxybenzo[b]thiophene-2-carboxylate as an oil (4.40 g, 66% yield). Nuclear magnetic resonance hydrogen spectrum (1H-NMR, CDCl3, δ ppm): 7.97 (1H, s), 7.70 (1H, d, J = 8.8 Hz), 7.27 (1H, d, J = 2.6 Hz), 7.09 (1H, dd, J = 2.6, 8.8 Hz), 4.41 (2H, q, J = 7.0 Hz), 3.88 (3H, s), and 1.42 (3H, t, J = 7.0 Hz).

[References]

[1] Patent: WO2005/51940, 2005, A2. Location in patent: Page/Page column 132
[2] Journal of Medicinal Chemistry, 2017, vol. 60, # 13, p. 5377 - 5391
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