2-(Methoxycarbonyl)thiophene-3-carboxylic acid

Base Information

• Chemical Name: 2-(Methoxycarbonyl)thiophene-3-carboxylic acid
• CAS No.: 115777-72-5
• Molecular Formula: C7H6O4S
• Molecular Weight: 186.19
• Hs Code.: 2934999090
• European Community (EC) Number: 870-246-9
• DSSTox Substance ID: DTXSID90552063
• Wikidata: Q82432046
• Mol file: 115777-72-5.mol

Synonyms:2-(Methoxycarbonyl)thiophene-3-carboxylic acid;115777-72-5;2-methoxycarbonylthiophene-3-carboxylic acid;SCHEMBL1973549;DTXSID90552063;MFCD20640613;AKOS022172337;DS-2995;2-(Methoxycarbonyl)thiophene-3-carboxylicacid;2,3-Thiophenedicarboxylic acid, 2-methyl ester;EN300-722371;A893819;Z1262517519

Chemical Property of 2-(Methoxycarbonyl)thiophene-3-carboxylic acid

Chemical Property:

• Melting Point: 122-124 °C
• Boiling Point: 353.6±27.0 °C(Predicted)
• PKA: 3.24±0.20(Predicted)
• PSA: 91.84000
• Density: 1.439±0.06 g/cm3(Predicted)
• LogP: 1.23290
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 185.99867984
• Heavy Atom Count: 12
• Complexity: 204

Purity/Quality:

97% ^*data from raw suppliers

2-(Methoxycarbonyl)thiophene-3-carboxylicacid >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C(C=CS1)C(=O)O

Technology Process of 2-(Methoxycarbonyl)thiophene-3-carboxylic acid

There total 7 articles about 2-(Methoxycarbonyl)thiophene-3-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: 93.0%

dicobalt octacarbonyl (15226-74-1,61091-28-9,61117-58-6) + methyl 3-[((perfluorophenyl)sulfonyl)oxy]thiophene-2-carboxylate → 2-methoxycarbonyl-3-thiophenecarboxylic acid (115777-72-5)

Guidance literature:

With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; potassium acetate; In 1,4-dioxane; water; at 20 ℃; for 16h; chemoselective reaction; Schlenk technique; Inert atmosphere;

DOI:10.1002/adsc.201600736

Reference yield: 90.0%

dicobalt octacarbonyl (15226-74-1,61091-28-9,61117-58-6) + methyl 3-(((trifluoromethyl)sulfonyl)oxy)thiophene-2-carboxylate (313697-13-1) → 2-methoxycarbonyl-3-thiophenecarboxylic acid (115777-72-5)

Guidance literature:

With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; potassium acetate; In 1,4-dioxane; water; at 20 ℃; for 16h; chemoselective reaction; Schlenk technique; Inert atmosphere;

DOI:10.1002/adsc.201600736

Reference yield: 40.0%

carbon dioxide (124-38-9,18923-20-1) + methyl 3-(((trifluoromethyl)sulfonyl)oxy)thiophene-2-carboxylate (313697-13-1) → 2-methoxycarbonyl-3-thiophenecarboxylic acid (115777-72-5)

Guidance literature:

With (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate; palladium diacetate; caesium carbonate; N-ethyl-N,N-diisopropylamine; DavePhos; In N,N-dimethyl acetamide; at 20 ℃; for 36h; chemoselective reaction; Irradiation; Green chemistry;

DOI:10.1021/acs.orglett.9b01532

upstream raw materials:

methanol

thiophene-2,3-dicarboxylic acid

2,3-thiophenedicarboxylic acid anhydride

aluminium trichloride

Downstream raw materials:

3-(methyl-phenyl-carbamoyl)-thiophene-2-carboxylic acid methyl ester

2-methoxycarbonyl-3-thiophenecarboxylic acid chloride

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