1-Benzothiophene-5-carboxylic acid

Base Information

• Chemical Name: 1-Benzothiophene-5-carboxylic acid
• CAS No.: 2060-64-2
• Molecular Formula: C9H6O2S
• Molecular Weight: 178.211
• Hs Code.: 2934999090
• European Community (EC) Number: 695-327-4
• DSSTox Substance ID: DTXSID90383672
• Nikkaji Number: J2.002.721E
• Wikidata: Q82175462
• Mol file: 2060-64-2.mol

Synonyms:1-benzothiophene-5-carboxylic acid;2060-64-2;benzo[b]thiophene-5-carboxylic acid;Benzo[b]thiophene-5-carboxylicacid;SDCCGMLS-0066056.P001;SCHEMBL573187;benzothiophene-5-carboxylic acid;DTXSID90383672;CS-B1177;MFCD04974042;AKOS003237296;MB03434;BS-13717;FT-0648476;EN300-99092;1-benzothiophene-5-carboxylic acid, AldrichCPR;F51397;A879538;W-206540;F0001-0733;Z1198165376

Chemical Property of 1-Benzothiophene-5-carboxylic acid

Chemical Property:

• Melting Point: 211℃
• Boiling Point: 376.2 °C at 760 mmHg
• PKA: 4.13±0.30(Predicted)
• Flash Point: 181.3 °C
• PSA: 65.54000
• Density: 1.419 g/cm³
• LogP: 2.59950
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 178.00885060
• Heavy Atom Count: 12
• Complexity: 193

Purity/Quality:

99%, ^*data from raw suppliers

Benzo[b]thiophene-5-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=CS2)C=C1C(=O)O

Technology Process of 1-Benzothiophene-5-carboxylic acid

There total 1 articles about 1-Benzothiophene-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: 65.0%

5-bromobenzo[b]thiophene (4923-87-9) + carbon dioxide (124-38-9,18923-20-1) + potassium carbonate (584-08-7) → benzo[b]thiophene-5-carboxylic acid (2060-64-2) + Benzo[b]thiophene (95-15-8,11095-43-5)

Guidance literature:

With nickel(II) bromide dimethoxyethane; 2.9-dimethyl-1,10-phenanthroline; diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate; C₆₀H₃₆N₂; In N,N-dimethyl-formamide; at 20 ℃; for 24h; Molecular sieve; Irradiation;

DOI:10.1002/anie.201706724

Reference yield: 100.0%

benzo[b]thiophene-5-carboxylic acid (2060-64-2) → benzo[b]thiophene-5-carbonyl chloride (1128-89-8)

Guidance literature:

With thionyl chloride; N,N-dimethyl-formamide; In toluene; for 3h; Heating;

DOI:10.1021/jm990044m

Reference yield: 97.0%

methanol (67-56-1) + benzo[b]thiophene-5-carboxylic acid (2060-64-2) → methyl benzothiophene-5-carboxylate (20532-39-2)

Guidance literature:

With thionyl chloride; at 60 ℃; for 4h;

upstream raw materials:

5-bromobenzo[b]thiophene

carbon dioxide

potassium carbonate

Downstream raw materials:

(1-benzothiophen-5-yl)acetic acid

benzo[b]thiophene-5-carbonyl chloride

benzothiophene-5-isocyanate

N-(4-methoxyphenyl)benzo[b]thiophene-5-carboxamide

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