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104795-85-9

104795-85-9 Structure

104795-85-9 Structure
IdentificationBack Directory
[Name]

Methyl 6-chlorobenzo[b]thiophene-2-carboxylate
[CAS]

104795-85-9
[Synonyms]

Methyl 6-Chlorobenzothiophene-2-carboxylate
Methyl 6-chlorobenzo[b]thiophene-2-carboxylate
6-Chloro-benzo[b]thiophene-2-carboxylic acid methyl ester
Benzo[b]thiophene-2-carboxylic acid, 6-chloro-, methyl ester
Methyl 6-chloro-1-benzothiophene-2-carboxylate, 6-Chloro-2-(methoxycarbonyl)benzo[b]thiophene
[Molecular Formula]

C10H7ClO2S
[MDL Number]

MFCD09027103
[MOL File]

104795-85-9.mol
[Molecular Weight]

226.68
Chemical PropertiesBack Directory
[Melting point ]

107-109
[Boiling point ]

338.7±22.0 °C(Predicted)
[density ]

1.391±0.06 g/cm3(Predicted)
[storage temp. ]

2-8°C(protect from light)
[Appearance]

Off-white to light yellow Solid
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H319-H227
[Precautionary statements ]

P501-P270-P210-P264-P280-P370+P378-P337+P313-P305+P351+P338-P301+P312+P330-P403+P235
[Hazard Note ]

Irritant
[HS Code ]

2934999090
Spectrum DetailBack Directory
[Spectrum Detail]

Methyl 6-chlorobenzo[b]thiophene-2-carboxylate(104795-85-9)1HNMR
Hazard InformationBack Directory
[Synthesis]

4-Chloro-2-nitrobenzaldehyde

5551-11-1

Methyl thioglycolate

2365-48-2

Methyl 6-chlorobenzo[b]thiophene-2-carboxylate

104795-85-9

1. To a 7 mL solution of DMF containing 600 mg (3.23 mmol) of 4-chloro-2-nitrobenzaldehyde was added 559 mg (4.04 mmol) of potassium carbonate and 294 μL (3.23 mmol) of methyl mercaptoacetate sequentially at 0°C. The reaction mixture was stirred for 30 minutes at 0°C, then warmed to room temperature and stirred for 24 hours. The reaction mixture was stirred at 0°C for 30 minutes, then warmed to room temperature and continued stirring for 24 hours. 2. The reaction mixture was slowly poured into ice water, the precipitate was collected by filtration and dissolved in ethyl acetate. The organic phase was dried over anhydrous magnesium sulfate and concentrated under reduced pressure to give 630 mg (86% yield) of methyl 6-chlorobenzo[b]thiophene-2-carboxylate as a white solid.1H NMR (CDCl3, 300 MHz): δ 3.95 (s, 3H), 7.88 (dd, J = 8.6, 1.9 Hz, 1H), 7.79 (d, J = 8.6 Hz, 1H), 7.85 (d, J = 8.6 Hz, 1H), 7.79 (d, J = 8.6 Hz, 1H). 7.85 (d, J = 1.9 Hz, 1H), 8.02 (s, 1H). 3. To a 5 mL THF solution of 630 mg (2.78 mmol) methyl 6-chlorobenzo[b]thiophene-2-carboxylate was added 6.95 mL of 1N LiOH solution and stirred for 4 hours at room temperature. Upon completion of the reaction, the pH was adjusted to 2-3 with 1N HCl and subsequently extracted with ethyl acetate. The organic phases were combined, washed with brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure to give 579 mg (98% yield) of 6-chlorobenzo[b]thiophene-2-carboxylic acid as a white solid.MS (ISP): 211.0 (M-H)-. 4. 139 mg (0.65 mmol) of 6-chlorobenzo[b]thiophene-2-carboxylic acid was converted to 52 mg (0.14 mmol) of (6-chlorobenzo[b]thiophen-2-ylmethyl)-[2-(3,4-dichlorophenyl)ethyl]amine by reference to the method of Example S3 (Steps a to b), the product was a colorless liquid.MS (ISP): 370.0 (M+H )+.

[References]

[1] Patent: US2007/185113, 2007, A1. Location in patent: Page/Page column 13
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