1-Benzofuran-5-carboxylic acid

Base Information

• Chemical Name: 1-Benzofuran-5-carboxylic acid
• CAS No.: 90721-27-0
• Molecular Formula: C9H6 O3
• Molecular Weight: 162.145
• Hs Code.: 2932999099
• European Community (EC) Number: 921-151-7,815-002-4
• DSSTox Substance ID: DTXSID20344276
• Nikkaji Number: J2.366.616B
• Wikidata: Q72445519
• Mol file: 90721-27-0.mol

Synonyms:1-Benzofuran-5-carboxylic acid;90721-27-0;benzofuran-5-carboxylic acid;5-BENZOFURANCARBOXYLIC ACID;Benzo[b]furan-5-carboxylic acid;MFCD01006742;Benzofurane-5-carboxylic acid;4ctj;5-benzofuran carboxylic;benzofuran-5-carboxylicacid;SCHEMBL663873;DTXSID20344276;1-Benzofuran-5-carboxylic acid #;STK373641;AKOS000320425;CS-W005955;MB01638;SDCCGMLS-0065940.P001;AM804527;DS-11189;SY003675;FT-0607368;EN300-149548;J-519747;F2124-1206;Z1201620762

Chemical Property of 1-Benzofuran-5-carboxylic acid

Chemical Property:

• Vapor Pressure: 9.31E-05mmHg at 25°C
• Melting Point: 189-190掳C
• Boiling Point: 325.6°Cat760mmHg
• PKA: 4.06±0.30(Predicted)
• Flash Point: 150.7°C
• PSA: 50.44000
• Density: 1.363g/cm³
• LogP: 2.13100
• Storage Temp.: 2-8°C
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 162.031694049
• Heavy Atom Count: 12
• Complexity: 190

Purity/Quality:

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

1-Benzofuran-5-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=CO2)C=C1C(=O)O

Technology Process of 1-Benzofuran-5-carboxylic acid

There total 11 articles about 1-Benzofuran-5-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: 99.0%

methyl 2-trimethylsilylbenzofuran-5-carboxylate (501892-56-4) + 5-(methoxycarbonyl)benzo[b]furan (108763-47-9) → benzofuran-5-carboxylic acid (90721-27-0)

Guidance literature:

With sodium hydroxide; In methanol; water; at 50 ℃; for 2h;

Reference yield: 98.0%

5-(methoxycarbonyl)benzo[b]furan (108763-47-9) → benzofuran-5-carboxylic acid (90721-27-0)

Guidance literature:

With sodium hydroxide; In methanol; water; at 65 ℃; for 4h;

Reference yield: 92.0%

5-methylbenzofuran (18441-43-5) → benzofuran-5-carboxylic acid (90721-27-0)

Guidance literature:

With dipotassium peroxodisulfate; oxygen; CrH₆Mo₆O₂₄^(3-)*3H₃N*3H⁽¹⁺⁾; In water; at 50 ℃; for 24h; under 760.051 Torr; Green chemistry;

DOI:10.1039/d1dt01967h

upstream raw materials:

5-(methoxycarbonyl)benzo[b]furan

methyl 2,3-dihydro-1-benzofuran-5-carboxylate

1-(2,3-dihydrobenzofuran-5-yl)ethanone

2,3-dihydrobenzofuran-5-carboxylic acid

Downstream raw materials:

N-[exo-(4S)-1-azabicyclo[2.2.1]hept-3-yl]-1-benzofuran-5-carboxamide

5-(methoxycarbonyl)benzo[b]furan

5-iodobenzofuran

Refernces

• 1、 Sutherland, Hamish S.,Tong, Amy S.T.,Choi, Peter J.,Conole, Daniel,Blaser, Adrian,Franzblau, Scott G.,Cooper, Christopher B.,Upton, Anna M.,Lotlikar, Manisha U.,Denny, William A.,Palmer, Brian D.. "Structure-activity relationships for analogs of the tuberculosis drug bedaquiline with the naphthalene unit replaced by bicyclic heterocycles". . p. 1797 - 1809. Retrieved 2018/02/28.
• 2、 -. "GEMINAL SUBSTITUTED QUINUCLIDINE AMIDE COMPOUNDS AS AGONISTS OF ALPHA-7 NICOTINIC ACETYLCHOLINE RECEPTORS". Paragraph 00341-00342. . Retrieved 2016/07/05.