6-Chlorobenzofuran-2-carboxylic acid

Base Information

• Chemical Name: 6-Chlorobenzofuran-2-carboxylic acid
• CAS No.: 442125-04-4
• Molecular Formula: C9H5ClO3
• Molecular Weight: 196.59
• Hs Code.: 2932999099
• European Community (EC) Number: 852-733-8
• DSSTox Substance ID: DTXSID00548316
• Wikidata: Q82426980
• Mol file: 442125-04-4.mol

Synonyms:442125-04-4;6-CHLOROBENZOFURAN-2-CARBOXYLIC ACID;6-Chloro-1-benzofuran-2-carboxylic acid;2-Benzofurancarboxylic acid, 6-chloro-;6-chloro-2-benzofuran carboxylic acid;SCHEMBL5601015;DTXSID00548316;PWSOSTMTCRJPDX-UHFFFAOYSA-N;MFCD20528041;AKOS022190339;6-chlorobenzo[b]furan-2-carboxylic acid;6-chloro-benzo[b]furan-2-carboxylic acid;AS-38394;6-CHLOROBENZOFURAN-2-CARBOXYLICACID;CS-0036482;EN300-115624;Z1262517550

Chemical Property of 6-Chlorobenzofuran-2-carboxylic acid

Chemical Property:

• Boiling Point: 348.8±22.0 °C(Predicted)
• PKA: 2.98±0.30(Predicted)
• PSA: 50.44000
• Density: 1.502±0.06 g/cm3(Predicted)
• LogP: 2.78440
• Storage Temp.: Sealed in dry,Store in freezer, under -20°C
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 195.9927217
• Heavy Atom Count: 13
• Complexity: 219

Purity/Quality:

99%, ^*data from raw suppliers

6-Chloro-1-benzofuran-2-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1Cl)OC(=C2)C(=O)O
• Uses: 6-Chloro-1-benzofuran-2-carboxylic Acid is used to prepare cis-diaminocyclohexane derivatives as factor Xa inhibitors. It is also used to synthesize tachykinin NK2 receptor antagonists.

Technology Process of 6-Chlorobenzofuran-2-carboxylic acid

There total 3 articles about 6-Chlorobenzofuran-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:

4-chlorosalicylaldehyde (2420-26-0) + Diethyl 2-bromomalonate (685-87-0) → 6-chloro-1-benzofuran-2-carboxylic acid (442125-04-4)

Guidance literature:

With potassium carbonate; butanone; Erwaermen des Reaktionsprodukts mit aethanol. Kalilauge;

Reference yield:

4-chlorosalicylaldehyde (2420-26-0) + chloroacetic acid ethyl ester (105-39-5) → 6-chloro-1-benzofuran-2-carboxylic acid (442125-04-4)

Guidance literature:

With potassium carbonate;

Reference yield:

4-chlorosalicylaldehyde (2420-26-0) → 6-chloro-1-benzofuran-2-carboxylic acid (442125-04-4)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / acetonitrile / 24 h / Reflux

2: potassium hydroxide / ethanol

With potassium carbonate; potassium hydroxide; In ethanol; acetonitrile;

upstream raw materials:

4-chlorosalicylaldehyde

Diethyl 2-bromomalonate

chloroacetic acid ethyl ester

Downstream raw materials:

6-chloro-benzofuran-2-carboxylic acid methyl ester

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