7-Fluorobenzo[B]thiophene-2-carboxylic acid

Base Information

• Chemical Name: 7-Fluorobenzo[B]thiophene-2-carboxylic acid
• CAS No.: 550998-67-9
• Molecular Formula: C₉H₅FO₂S
• Molecular Weight: 196.202
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID60594798
• Wikidata: Q82489705
• Mol file: 550998-67-9.mol

Synonyms:550998-67-9;7-FLUOROBENZO[B]THIOPHENE-2-CARBOXYLIC ACID;7-fluoro-1-benzothiophene-2-carboxylic acid;MFCD07377074;7-Fluoro-1-benzothiophene-2-carboxylicacid;Benzo[b]thiophene-2-carboxylic acid, 7-fluoro-;SCHEMBL2889881;DTXSID60594798;AKOS005072812;GA-0926;7-Fluorobenzothiophene-2-carboxylic acid;SY101497;CS-0129396;7-fluoranyl-1-benzothiophene-2-carboxylic acid;EN300-156934;F13950;7-FLUOROBENZO[B]THIOPHENE-2-CARBOXYLICACID;A830487;J-519255;Z1201624111

Chemical Property of 7-Fluorobenzo[B]thiophene-2-carboxylic acid

Chemical Property:

• Melting Point: 255-258
• Boiling Point: 379.4±22.0 °C(Predicted)
• PKA: 3.29±0.30(Predicted)
• PSA: 65.54000
• Density: 1.511±0.06 g/cm3(Predicted)
• LogP: 2.73860
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 195.99942873
• Heavy Atom Count: 13
• Complexity: 222

Purity/Quality:

99%, ^*data from raw suppliers

7-Fluoro-1-benzothiophene-2-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 7-Fluorobenzo[B]thiophene-2-carboxylic acid

There total 2 articles about 7-Fluorobenzo[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: 88.0%

ethyl 7-fluorobenzo[b]thiophene-2-carboxylate → 7-fluorobenzo[b]thiophene-2-carboxylic acid (550998-67-9)

Guidance literature:

With water; potassium hydroxide; In ethanol; for 2h; Reflux;

Reference yield:

2,3-difluorobenzaldehyde (2646-91-5) → 7-fluorobenzo[b]thiophene-2-carboxylic acid (550998-67-9)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / dimethylformamide / 20 - 60 °C

2: KOH / ethanol; H₂O / Heating

With potassium hydroxide; potassium carbonate; In ethanol; water; N,N-dimethyl-formamide;

DOI:10.1016/j.bmc.2004.02.007

Reference yield: 92.0%

7-fluorobenzo[b]thiophene-2-carboxylic acid (550998-67-9) → 7-fluorobenzo[b]thiophene (346592-74-3)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In N,N-dimethyl acetamide; at 200 ℃; for 1h; microwave irradiation;

DOI:10.1016/j.tetlet.2004.11.005

upstream raw materials:

2,3-difluorobenzaldehyde

Downstream raw materials:

7-fluorobenzo[b]thiophene

C₂₂H₂₀FN₃O₄S

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