4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID Chemical Properties

Melting point:

179-184°C

Boiling point:

350.5±42.0 °C(Predicted)

Density 

1.317±0.06 g/cm3(Predicted)

storage temp. 

Keep in dark place,Inert atmosphere,Room temperature

pka

4.35±0.20(Predicted)

form 

solid

Appearance

White to off-white Solid

InChI

InChI=1S/C9H10O2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h5H,1-4H2,(H,10,11)

InChIKey

TUZZQEHPGHKGRJ-UHFFFAOYSA-N

SMILES

C12CCCCC=1C(C(O)=O)=CS2

Safety Information

WGK Germany 

3

HazardClass 

IRRITANT

HS Code 

2934999090

4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID Usage And Synthesis

Synthesis

The general procedure for the synthesis of 4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid from ethyl 4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate was as follows: general method: potassium hydroxide (KOH, 1.7 g, 30 mmol) was added to ethyl 4,5,6,7-tetrahydrobenzo[B]thiophene-3-carboxylate (30 mmol) in aqueous (H2O. 20 mL) emulsion. The mixture was heated under vigorous stirring until a clarified solution was obtained (about 1 h), then stirring was continued for 30 min. The reaction solution was cooled to room temperature and washed with toluene (PhMe); the aqueous layer was separated and acidified with hydrochloric acid (HCl) to pH 4. The precipitate was collected by filtration and recrystallized with a solvent mixture of ethanol (EtOH)-N,N-dimethylformamide (DMF).

References

[1] Journal of Medicinal Chemistry, 2003, vol. 46, # 12, p. 2446 - 2455
[2] Chemistry of Heterocyclic Compounds, 2015, vol. 50, # 12, p. 1748 - 1755
[3] Khim. Geterotsikl. Soedin., 2014, vol. 50, # 12, p. 1900 - 1907,8

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