4-Chloro-1-benzothiophene-2-carboxylate

Base Information

• Chemical Name: 4-Chloro-1-benzothiophene-2-carboxylate
• CAS No.: 23967-57-9
• Molecular Formula: C9H4ClO2S-
• Molecular Weight: 212.6528
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID20427795
• Wikidata: Q72517308
• Mol file: 23967-57-9.mol

Synonyms:4-chloro-1-benzothiophene-2-carboxylate;DTXSID20427795

Chemical Property of 4-Chloro-1-benzothiophene-2-carboxylate

Chemical Property:

• Vapor Pressure: 2.08E-07mmHg at 25°C
• Melting Point: 220-223oC
• Boiling Point: 408.6°Cat760mmHg
• PKA: 3.28±0.30(Predicted)
• Flash Point: 200.9°C
• PSA: 65.54000
• Density: 1.546g/cm³
• LogP: 3.25290
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 210.9620532
• Heavy Atom Count: 13
• Complexity: 216

Purity/Quality:

99%, ^*data from raw suppliers

4-Chlorobenzo[b]thiophene-2-carboxylic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 22-36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C(S2)C(=O)[O-])C(=C1)Cl
• Uses: 4-Chlorobenzo[b]thiophene-2-carboxylic Acid is an intermediate used to prepare histone deacetylase inhibitors.

Technology Process of 4-Chloro-1-benzothiophene-2-carboxylate

There total 8 articles about 4-Chloro-1-benzothiophene-2-carboxylate 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: 100.0%

4-chlorobenzo[b]thiophene-2-carboxylic acid methyl ester (35212-95-4) → 4-chloro-2-benzo[b]thiophenecarboxylic acid (23967-57-9)

Guidance literature:

4-chlorobenzo[b]thiophene-2-carboxylic acid methyl ester; With lithium hydroxide monohydrate; water; In methanol; at 20 ℃;

With hydrogenchloride; In water; pH=1;

Reference yield: 82.06%

2,6-dichlorobenzaldehyde (83-38-5) + mercaptoacetic acid (68-11-1) → 4-chloro-2-benzo[b]thiophenecarboxylic acid (23967-57-9)

Guidance literature:

With sodium hydroxide; In 1,2-dimethoxyethane; water; for 9h; Reagent/catalyst; Inert atmosphere; Reflux; Large scale;

DOI:10.1021/acs.oprd.5b00340

Reference yield:

sodium 4-chlorobenzo[b]thiophen-2-carboxylate (1420987-79-6) → 4-chloro-2-benzo[b]thiophenecarboxylic acid (23967-57-9)

Guidance literature:

With hydrogenchloride; In water; at 60 ℃;

upstream raw materials:

4-chlorobenzo[b]thiophene-2-carboxylic acid methyl ester

(Z)-3-(2,6-dichlorophenyl)-2-mercapto-2-propenoic acid

sodium 4-chlorobenzo[b]thiophen-2-carboxylate

2,6-dichlorobenzaldehyde

Downstream raw materials:

1-benzo[b]thiophen-4-ylpiperazine hydrochloride

C₂₀H₁₈N₂S₂

3-(4-chlorobenzo[b]thiophen-2-yl)-5-(3 ,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazole

1-(4-chlorobenzo[b]thiophen-2-yl)-3-(3 ,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one

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