Methyl 4-iodobenzo[b]thiophene-2-carboxylate

Base Information

• Chemical Name: Methyl 4-iodobenzo[b]thiophene-2-carboxylate
• CAS No.: 146137-85-1
• Molecular Formula: C10H7IO2S
• Molecular Weight: 318.135
• DSSTox Substance ID: DTXSID30446997
• Wikidata: Q82265765
• Mol file: 146137-85-1.mol

Synonyms:146137-85-1;Methyl 4-iodobenzo[b]thiophene-2-carboxylate;4-IODO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER;METHYL 4-IODO-1-BENZOTHIOPHENE-2-CARBOXYLATE;C10H7IO2S;SCHEMBL829725;4-iodobenzo[b]thiophene-2-carboxylic acid methyl ester;DTXSID30446997;UGNPKTSBZTYSKG-UHFFFAOYSA-N;WFA13785;MFCD07371549;AKOS024258341;SB33701;Methyl4-iodobenzo[b]thiophene-2-carboxylate;CS-0041023;FT-0752210;W18690;Benzo[b]thiophene-2-carboxylic acid, 4-iodo-, methyl ester

Chemical Property of Methyl 4-iodobenzo[b]thiophene-2-carboxylate

Chemical Property:

• PSA: 54.54000
• LogP: 3.29250
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 317.92115
• Heavy Atom Count: 14
• Complexity: 234

Purity/Quality:

97% ^*data from raw suppliers

Methyl4-Iodobenzo[B]Thiophene-2-Carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC2=C(S1)C=CC=C2I

Technology Process of Methyl 4-iodobenzo[b]thiophene-2-carboxylate

There total 3 articles about Methyl 4-iodobenzo[b]thiophene-2-carboxylate 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: 81.0%

Methyl thioglycolate (2365-48-2) + 6-fluoro-2-iodobenzaldehyde (146137-72-6) → methyl 4-iodobenzo[b]thiophene-2-carboxylate (146137-85-1)

Guidance literature:

With triethylamine; In dimethyl sulfoxide; at 70 - 100 ℃;

DOI:10.1016/S0040-4039(00)60806-7

Reference yield: 61.0%

ME + latter ester + methyl 4-(4-methoxyphenyl)benzo[b]thiophene-2-carboxylate (896140-09-3) + 4-(4-methoxyphenyl)benzo[b]thiophene-2-carboxamidine hydrochloride (154649-18-0) → methyl 4-iodobenzo[b]thiophene-2-carboxylate (146137-85-1)

Guidance literature:

Reference yield:

1-Fluoro-3-iodobenzene (1121-86-4) → methyl 4-iodobenzo[b]thiophene-2-carboxylate (146137-85-1)

Guidance literature:

Multi-step reaction with 2 steps

1.1: LDA / tetrahydrofuran / -78 °C

1.2: tetrahydrofuran

2.1: K₂CO₃ / dimethylformamide

With potassium carbonate; lithium diisopropyl amide; In tetrahydrofuran; N,N-dimethyl-formamide;

DOI:10.1016/j.bmcl.2005.04.046

upstream raw materials:

Methyl thioglycolate

6-fluoro-2-iodobenzaldehyde

1-Fluoro-3-iodobenzene

methyl 4-(4-methoxyphenyl)benzo[b]thiophene-2-carboxylate

Downstream raw materials:

methyl 4-phenylbenzo[b]thiophene-2-carboxylate

tributyl-(4,5-dihydro-furan-2-yl)-stannane

methyl 4-(phenylethynyl)benzo[b]thiophene-2-carboxylate

methyl 4-(E-2-cyclohexylethenyl)benzo[b]thiophene-2-carboxylate

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