7-Nitrobenzo[b]thiophene-2-carboxylic acid

Base Information

• Chemical Name: 7-Nitrobenzo[b]thiophene-2-carboxylic acid
• CAS No.: 90407-22-0
• Molecular Formula: C9H5NO4S
• Molecular Weight: 223.209
• DSSTox Substance ID: DTXSID80523686
• Wikidata: Q82389950

Synonyms:90407-22-0;7-Nitrobenzo[b]thiophene-2-carboxylic acid;7-nitro-benzo[b]thiophene-2-carboxylic acid;7-nitro-1-benzothiophene-2-carboxylic acid;7-Nitrobenzo[b]thiophene-2-carboxylicacid;SCHEMBL2893481;DTXSID80523686;DFUCCKMJARLWKG-UHFFFAOYSA-N;MFCD13180933

Chemical Property of 7-Nitrobenzo[b]thiophene-2-carboxylic acid

Chemical Property:

• Vapor Pressure: 8.93E-10mmHg at 25°C
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 222.99392881
• Heavy Atom Count: 15
• Complexity: 290

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C(=C1)[N+](=O)[O-])SC(=C2)C(=O)O

Technology Process of 7-Nitrobenzo[b]thiophene-2-carboxylic acid

There total 8 articles about 7-Nitrobenzo[b]thiophene-2-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: 98.0%

7-nitro-benzo[b]thiophene-2-carboxylic acid methyl ester (34084-89-4) → 7-nitrobenzothiophene-2-carboxylic acid (90407-22-0)

Guidance literature:

7-nitro-benzo[b]thiophene-2-carboxylic acid methyl ester; With sodium hydroxide; water; In tetrahydrofuran; methanol; at 20 ℃; for 2h;

With hydrogenchloride; In tetrahydrofuran; methanol; water; ethyl acetate;

Reference yield: 78.0%

2-bromo-3-nitrobenzaldehyde (90407-21-9) + mercaptoacetic acid (68-11-1) → 7-nitrobenzothiophene-2-carboxylic acid (90407-22-0)

Guidance literature:

With sodium carbonate; In water;

Reference yield:

2-chloro-3-nitrobenzaldehyde (58755-57-0) → 7-nitrobenzothiophene-2-carboxylic acid (90407-22-0)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / N,N-dimethyl-formamide / 6 h / 10 °C / Inert atmosphere; Cooling with ice

2: sodium hydroxide; methanol / 2 h

With methanol; potassium carbonate; sodium hydroxide; In N,N-dimethyl-formamide;

upstream raw materials:

2-bromo-3-nitrobenzaldehyde

mercaptoacetic acid

2-bromo-3-nitrobenzoic acid chloride

2-bromo-3-nitro-benzoic acid

Downstream raw materials:

7-aminobenzothiophene

1-(benzo[b]thiophen-7-yl)piperazine

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