Benzo[b]thiophene-7-carboxylic acid

Base Information

• Chemical Name: Benzo[b]thiophene-7-carboxylic acid
• CAS No.: 10134-98-2
• Molecular Formula: C9H6O2S
• Molecular Weight: 178.21
• Hs Code.: 2934999090
• European Community (EC) Number: 805-299-9
• DSSTox Substance ID: DTXSID00557786
• Wikidata: Q82439803
• Mol file: 10134-98-2.mol

Synonyms:Benzo[b]thiophene-7-carboxylic acid;10134-98-2;1-Benzothiophene-7-carboxylic acid;benzo[b]thiophene-7-carboxylicacid;MFCD08572208;7-Carboxybenzo[b]thiophene;SCHEMBL1476003;1-benzothiophene-7-carboxylicacid;DTXSID00557786;LJPSRTWIAXVPIS-UHFFFAOYSA-N;AMY36646;AKOS003237319;AB45816;PS-3540;SY101394;CS-0034918;EN300-99086;A16270;E80409;benzo[b]thiophene-7-carboxylic acid, AldrichCPR;W-204408;Z1201624703;KZ2

Chemical Property of Benzo[b]thiophene-7-carboxylic acid

Chemical Property:

• Melting Point: 176.5 °C
• Boiling Point: 376.23 °C at 760 mmHg
• PKA: 3.11±0.10(Predicted)
• Flash Point: 181.338 °C
• PSA: 65.54000
• Density: 1.419 g/cm³
• LogP: 2.59950
• Storage Temp.: 2-8°C
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 178.00885060
• Heavy Atom Count: 12
• Complexity: 193

Purity/Quality:

98%,99%, ^*data from raw suppliers

Benzo[b]thiophene-7-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Harmful:

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C(=C1)C(=O)O)SC=C2

Technology Process of Benzo[b]thiophene-7-carboxylic acid

There total 10 articles about Benzo[b]thiophene-7-carboxylic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 90.0%

methyl benzothiophen-7-carboxylate (110449-94-0) → benzothiophen-7-carboxic acid (10134-98-2)

Guidance literature:

With water; lithium hydroxide; In tetrahydrofuran; methanol; at 20 ℃; for 18h;

Reference yield: 63.0%

→ benzothiophen-7-carboxic acid (10134-98-2)

Guidance literature:

Reference yield: 59.0%

benzo[b]thiophene-7-carboxylic acid ethyl ester (959632-57-6) → benzothiophen-7-carboxic acid (10134-98-2)

Guidance literature:

benzo[b]thiophene-7-carboxylic acid ethyl ester; With sodium hydroxide; water; In methanol; at 20 ℃; for 0.5h;

With hydrogenchloride; In methanol; water; pH=1;

upstream raw materials:

benzo[b]thiophene-7-carbonitrile

2-(2,2-dimethoxy-ethylsulfanyl)-benzoic acid

benzo[b]thiophene-7-carboxylic acid ethyl ester

Thiosalicylic acid

Downstream raw materials:

benzo[b]thiophene-7-carbonyl chloride

benzo[b]thiophene-7-carboxamide

Refernces

• 1、 -. "ANTIBACTERIAL COMPOUNDS AND USES THEREOF". Paragraph 0194. . Retrieved 2017/09/28.
• 2、 -. "COMPOUNDS AND METHODS FOR MODULATING FXR". Page/Page column 21. . Retrieved 2008/06/13.