5-Methyl-benzo[B]thiophene-2-carboxylic acid methyl ester

Base Information

• Chemical Name: 5-Methyl-benzo[B]thiophene-2-carboxylic acid methyl ester
• CAS No.: 82787-69-7
• Molecular Formula: C₁₁H₁₀O₂S
• Molecular Weight: 206.265
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID10546101
• Wikidata: Q82423806
• Mol file: 82787-69-7.mol

Synonyms:82787-69-7;5-METHYL-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER;methyl 5-methyl-1-benzothiophene-2-carboxylate;methyl 5-methylbenzo[b]thiophene-2-carboxylate;SCHEMBL2895953;5-methylbenzo[b]thiophene-2-carboxylic acid methyl ester;DTXSID10546101;JYCDOAPNZAJTJA-UHFFFAOYSA-N;MFCD11044569;methyl5-methylbenzo[b]thiophene-2-carboxylate

Chemical Property of 5-Methyl-benzo[B]thiophene-2-carboxylic acid methyl ester

Chemical Property:

• Vapor Pressure: 0.000281mmHg at 25°C
• Boiling Point: 322.3°C at 760 mmHg
• Flash Point: 148.7°C
• PSA: 54.54000
• Density: 1.233g/cm³
• LogP: 2.99630
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 206.04015073
• Heavy Atom Count: 14
• Complexity: 229

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

5-Methyl-benzo[b]thiophene-2-carboxylicacidmethylester 95%+ ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1)SC(=C2)C(=O)OC

Technology Process of 5-Methyl-benzo[B]thiophene-2-carboxylic acid methyl ester

There total 7 articles about 5-Methyl-benzo[B]thiophene-2-carboxylic acid methyl ester 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: 97.0%

methanol (67-56-1) + 5-methyl-benzo[b]thiophene-2-carboxylic acid (1505-62-0) → 5-methylbenzothiophene-2-carboxylic acid methyl ester (82787-69-7)

Guidance literature:

With hydrogenchloride; for 3h; Heating;

DOI:10.1021/jm00159a012

Reference yield: 92.0%

5-methylthianaphthene (14315-14-1) + carbon dioxide (124-38-9,18923-20-1) + methyl iodide (74-88-4) → 5-methylbenzothiophene-2-carboxylic acid methyl ester (82787-69-7)

Guidance literature:

5-methylthianaphthene; carbon dioxide; With 18-crown-6 ether; cesium fluoride; lithium tert-butoxide; at 160 ℃; for 15h; under 760.051 Torr; Inert atmosphere; Sealed tube;

methyl iodide; at 60 ℃; for 2h;

DOI:10.1002/chem.201805926

Reference yield: 37.0%

→ 5-methylbenzothiophene-2-carboxylic acid methyl ester (82787-69-7)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 80 ℃; for 5h;

upstream raw materials:

methanol

5-methyl-benzo[b]thiophene-2-carboxylic acid

para-thiocresol

5-methylthianaphthene

Downstream raw materials:

5-methyl-benzo[b]thiophene-2-carboxylic acid

5-Imidazol-1-ylmethyl-benzo[b]thiophene-2-carboxylic acid

5-(1-imidazolylmethyl)benzo[b]thiophene-2-carboxylic acid methyl ester

methyl 5-(bromomethyl)benzo[b]thiophene-2-carboxylate

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