5-Methoxy-1-benzothiophene-3-carboxylic acid

Base Information

• Chemical Name: 5-Methoxy-1-benzothiophene-3-carboxylic acid
• CAS No.: 123392-43-8
• Molecular Formula: C₁₀H₈O₃S
• Molecular Weight: 208.238
• Hs Code.: 2934999090
• European Community (EC) Number: 800-248-7
• Mol file: 123392-43-8.mol

Synonyms:123392-43-8;5-methoxy-1-benzothiophene-3-carboxylic acid;5-methoxybenzo[b]thiophene-3-carboxylic acid;SCHEMBL6130765;JMQUXSAXYAFAHM-UHFFFAOYSA-N;MFCD19440790;AKOS016028549;SS-4531;5-methoxybenzo[b]thiophene-3-carboxylicacid;5-methoxy-3-benzo[b]thiophenecarboxylic acid;CS-0442980;A925851;1(3H)-Isobenzofuranone,5-methoxy-3,6-dimethyl-3-(2-propenyl)

Chemical Property of 5-Methoxy-1-benzothiophene-3-carboxylic acid

Chemical Property:

• PSA: 74.77000
• Density: 1.392
• LogP: 2.60810
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 208.01941529
• Heavy Atom Count: 14
• Complexity: 231

Purity/Quality:

97% ^*data from raw suppliers

5-Methoxy-1-benzothiophene-3-carboxylic acid >97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC2=C(C=C1)SC=C2C(=O)O

Technology Process of 5-Methoxy-1-benzothiophene-3-carboxylic acid

There total 6 articles about 5-Methoxy-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:

C10H7O3S(1-)*Na(1+) → 5-methoxy-3-benzo[b]thiophenecarboxylic acid (123392-43-8)

Guidance literature:

With hydrogenchloride; In water; pH=5 - 6;

Reference yield:

5-bromobenzo[b]thiophene (4923-87-9) → 5-methoxy-3-benzo[b]thiophenecarboxylic acid (123392-43-8)

Guidance literature:

Multi-step reaction with 3 steps

1: 90 percent / SnCl₄ / 1,2-dichloro-ethane / 20 h / 0 - 20 °C

2: 77 percent / aq. NaOH; Br₂ / dioxane / 0 - 20 °C

3: CuBr; Cu / methanol / 42 h / Heating

With sodium hydroxide; bromine; tin(IV) chloride; copper; copper(I) bromide; In 1,4-dioxane; methanol; 1,2-dichloro-ethane; 1: Friedel-Crafts acylation;

DOI:10.1021/jm0205189

Reference yield:

1-(5-bromobenzo[b]thiophen-3-yl)ethan-1-one (1423-63-8) → 5-methoxy-3-benzo[b]thiophenecarboxylic acid (123392-43-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 77 percent / aq. NaOH; Br₂ / dioxane / 0 - 20 °C

2: CuBr; Cu / methanol / 42 h / Heating

With sodium hydroxide; bromine; copper; copper(I) bromide; In 1,4-dioxane; methanol;

DOI:10.1021/jm0205189

upstream raw materials:

sodium methylate

5-bromobenzo[b]thiophene-3-carboxylic acid

5-bromobenzo[b]thiophene

1-(5-bromobenzo[b]thiophen-3-yl)ethan-1-one

Downstream raw materials:

5-hydroxybenzo[b]thiophene-3-carboxylic acid

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