40133-07-1

Basic information

• Product Name: 4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID
• Synonyms: 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid(SALTDATA: FREE);4,5,6,7-Tetrahydro-1-benzothiophene-2-carboxylic acid, 2-Carboxy-4,5,6,7-tetrahydrobenzo[b]thiophene, 2-Carboxy-4,5,6,7-tetrahydro-1-benzothiophene;Benzo[b]thiophene-2-carboxylic acid, 4,5,6,7-tetrahydro-
• CAS NO: 40133-07-1
• Molecular Formula: C₉H₁₀O₂S
• Molecular Weight: 182.24
• Mol File: 40133-07-1.mol
• Article Data: 1

Chemical Properties

• Melting Point: 196℃
• Boiling Point: 368.1 °C at 760 mmHg
• Flash Point: 176.4 °C
• Appearance: White/Crystalline Powder
• Density: 1.317 g/cm³
• Vapor Pressure: 4.55E-06mmHg at 25°C
• Storage Temp.: 2-8°C(protect from light)
• PKA: 3.91±0.20(Predicted)
• Water Solubility: Sparingly soluble in water.(0.26 g/L) (25°C),
• CAS DataBase Reference: 4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID(CAS DataBase Reference)
• NIST Chemistry Reference: 4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID(40133-07-1)
• EPA Substance Registry System: 4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID(40133-07-1)

Safety Data

• HazardClass: IRRITANT
• Hazardous Substances Data: 40133-07-1(Hazardous Substances Data)

Usage

Uses

It is used as pharmaceutical intermediate. Benzoylthiophenes are allosteric enhancers (AE) of agonist activity at the A1 adenosine receptor.

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

Upstream product

• 57021-53-1 4,5,6,7-tetrahydro-benzo[b]thiophene-2-carbaldehyde 
• 13129-17-4 4,5,6,7-tetrahydrobenzo[b]thiophene 
• 4653-08-1 4-oxo-4-thiophen-2-yl-butyric acid 
• 58372-62-6 4-(thiophen-2-yl)butanoyl chloride 
• 4653-11-6 2-thiophenebutyric acid 
• 13414-95-4 4-keto-4,5,6,7-tetrahydrothianaphthene 
• 124-38-9 carbon dioxide 
• 57021-52-0 1-(4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-ethanone 
• 111873-07-5 2-bromo-4,5,6,7-tetrahydrobenzo[b]thiophene 

Downstream Products

• 910235-74-4 4,5,6,7-tetrahydro-benzo[b]thiophene-2-carboxylic acid [3-(6-{4-[(2-hydroxy-ethyl)-methyl-carbamoyl]-3-nitro-phenylamino}-4-methyl-5-oxo-4,5-dihydro-pyrazin-2-yl)-2-methyl-phenyl]-amide 
• 910232-80-3 4,5,6,7-tetrahydro-benzo[b]thiophene-2-carboxylic acid [3-(6-{3-amino-4-[(2-hydroxy-ethyl)-methyl-carbamoyl]-phenylamino}-4-methyl-5-oxo-4,5-dihydro-pyrazin-2-yl)-2-methyl-phenyl]-amide 
• 91489-09-7 4,5,6,7-tetrahydro-benzo[b]thiophene-2-carboxylic acid methyl ester 
• 910235-71-1 N-(2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxamide 
• 57021-53-1 4,5,6,7-tetrahydro-benzo[b]thiophene-2-carbaldehyde 
• 1433824-14-6 {4-fluoro-2-[6-({4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}amino)-9H-purin-2-yl]-6-{6-oxo-8-thia-5-azatricyclo[7.4.0.0^2,7]trideca-1⁽⁹⁾,2⁽⁷⁾-dien-5-yl}phenyl}methyl acetate 
• 1433824-11-3 {4-fluoro-2-[6-({4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}amino)-9-{[2-(trimethylsilyl)ethoxy]methyl}purin-2-yl]-6-{6-oxo-8-thia-5-azatricyclo[7.4.0.0^2,7]trideca-1⁽⁹⁾,2⁽⁷⁾-dien-5-yl}phenyl}methyl acetate 
• 1433990-53-4 2-bromo-6-{6-oxo-8-thia-4,5-diazatricyclo[7.4.0.0^2,7]trideca-1⁽⁹⁾,2⁽⁷⁾,3-trien-5-yl}benzaldehyde 
• 1346677-00-6 (2-bromo-4-fluoro-6-{6-oxo-8-thia-4,5-diazatricyclo[7.4.0.0^2,7]trideca-1⁽⁹⁾,2⁽⁷⁾,3-trien-5-yl}phenyl)methyl acetate 
• 1346672-58-9 2-bromo-6-(1-oxo-3,4,5,6,7,8-hexahydrobenzothieno[2,3-c]pyridin-2(1H)-yl)benzyl acetate 
• 1346672-54-5 5,6,7,8-tetrahydro-1H-benzo[b]cyclopenta[d]thiophen-3(2H)-one 

Relevant articles and documents

Structure-property relationships in mixed oligoheterocycles based on end-capped oligothiophenes

Novel mixed oligoheterocycles 1-5, containing thiophene/thiazole, thiophene/1,3,4-thiadiazole, thiophene/oxazole, or thiophene/1,3,4-oxadiazole moieties, were synthesized. The introduction of electronegative heteroatoms such as oxygen and nitrogen into the conjugated π-system leads to a more pronounced acceptor character than that found in the analogous oligothiophenes. Characterization of the redox properties reveals that the reduction of the mixed oligomers is facilitated while oxidation is shifted to higher potentials. For this series, clear structure-property relationships could be found by comparing optical properties, in particular absorptions, emissions and fluorescence quantum yields in solution. The X-ray structural determination of mixed thiophene/1,3,4-oxadiazole heptamer 5 indicates that the replacement of thiophene units by 1,3,4-oxadiazoles has a strong influence on the molecular arrangement and intermolecular interactions in the solid state.