6-Methyl-1-benzothiophene-3-carboxylic acid

Base Information

• Chemical Name: 6-Methyl-1-benzothiophene-3-carboxylic acid
• CAS No.: 82787-84-6
• Molecular Formula: C₁₀H₈O₂S
• Molecular Weight: 192.238
• European Community (EC) Number: 843-223-6

Synonyms:6-methyl-1-benzothiophene-3-carboxylic acid;82787-84-6;6-methylbenzo[b]thiophene-3-carboxylic acid;SCHEMBL6130768;LGPZMCSOENSZPL-UHFFFAOYSA-N;AKOS005457756;NCGC00336946-01;CS-0238231;EN300-191700;G56002;AB01330094-02;Z1198162465

Chemical Property of 6-Methyl-1-benzothiophene-3-carboxylic acid

Chemical Property:

• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 192.02450067
• Heavy Atom Count: 13
• Complexity: 217

Purity/Quality:

97% ^*data from raw suppliers

6-methyl-1-benzothiophene-3-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1)C(=CS2)C(=O)O

Technology Process of 6-Methyl-1-benzothiophene-3-carboxylic acid

There total 4 articles about 6-Methyl-1-benzothiophene-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:

3-bromo-6-methylbenzothiophene (66490-18-4) → 6-methylbenzothiophene-3-carboxylic acid (82787-84-6)

Guidance literature:

With n-butyllithium; carbon dioxide; In hexane; water;

Reference yield:

6-methylbenzo[b]thiophene (16587-47-6) → 6-methylbenzothiophene-3-carboxylic acid (82787-84-6)

Guidance literature:

Multi-step reaction with 3 steps

1: 86 percent / Br₂ / CHCl₃ / 4 h / Ambient temperature

2: 1.) n-BuLi, 2.) H₂O / 1.) Et₂O, hexane, 0 deg C, 1 h

3: 1.) n-BuLi / 1.) Et₂O, hexane, -78 deg C, 30 min

With n-butyllithium; water; bromine; In chloroform;

DOI:10.1021/jm00159a012

Reference yield:

2,3-dibromo-6-methylbenzothiophene (82787-83-5) → 6-methylbenzothiophene-3-carboxylic acid (82787-84-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) n-BuLi, 2.) H₂O / 1.) Et₂O, hexane, 0 deg C, 1 h

2: 1.) n-BuLi / 1.) Et₂O, hexane, -78 deg C, 30 min

With n-butyllithium; water;

DOI:10.1021/jm00159a012

upstream raw materials:

carbon dioxide

3-bromo-6-methylbenzothiophene

6-methylbenzo[b]thiophene

2,3-dibromo-6-methylbenzothiophene

Downstream raw materials:

6-methylbenzothiophene-3-carboxylic acid methyl ester

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