Methyl 2-(5-chlorobenzo[b]thiophen-3-yl)acetate

Base Information

• Chemical Name: Methyl 2-(5-chlorobenzo[b]thiophen-3-yl)acetate
• CAS No.: 95834-67-6
• Molecular Formula: C₁₁H₉ClO₂S
• Molecular Weight: 240.71
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID10381579
• Wikidata: Q82172476
• Mol file: 95834-67-6.mol

Synonyms:methyl 2-(5-chlorobenzo[b]thiophen-3-yl)acetate;95834-67-6;methyl 2-(5-chloro-1-benzothiophen-3-yl)acetate;Methyl 2-(5-chlorobenzothiophene-3-yl)acetate;Maybridge1_005280;SCHEMBL7116432;HMS556H22;DTXSID10381579;JWFDIBIIXZVEBI-UHFFFAOYSA-N;MFCD00173794;FT-0628384;methyl alpha-(5-chloro-3-benzothienyl)acetate;E79897;ETHYL 2-(5-CHLOROBENZO[B]THIOPHEN-3-YL)ACETATE

Chemical Property of Methyl 2-(5-chlorobenzo[b]thiophen-3-yl)acetate

Chemical Property:

• Vapor Pressure: 4.36E-05mmHg at 25°C
• Melting Point: 55 °C
• Boiling Point: 350.5°Cat760mmHg
• Flash Point: 165.8°C
• PSA: 54.54000
• Density: 1.353g/cm³
• LogP: 3.27020
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 240.0011784
• Heavy Atom Count: 15
• Complexity: 247

Purity/Quality:

98%min ^*data from raw suppliers

METHYL 2-(5-CHLOROBENZO[B]THIOPHEN-3-YL)ACETATE 95.00% ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CC1=CSC2=C1C=C(C=C2)Cl

Technology Process of Methyl 2-(5-chlorobenzo[b]thiophen-3-yl)acetate

There total 2 articles about Methyl 2-(5-chlorobenzo[b]thiophen-3-yl)acetate 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:

methanol (67-56-1) + 5-chlorobenzothiophene-3-acetic acid (17266-30-7) → METHYL 5-CHLOROBENZO[B]THIEN-3-YLACETATE (95834-67-6)

Guidance literature:

With sulfuric acid;

DOI:10.1016/j.bmcl.2004.10.045

Reference yield:

→ METHYL 5-CHLOROBENZO[B]THIEN-3-YLACETATE (95834-67-6)

Guidance literature:

Reference yield:

METHYL 5-CHLOROBENZO[B]THIEN-3-YLACETATE (95834-67-6) → 2-(5-carbamimidoyl-benzo[b]thiophen-3-yl)-3-phenyl-propionic acid methyl ester

Guidance literature:

Multi-step reaction with 3 steps

1.1: dppf; Zn; Pd₂(dba)3 / N,N-dimethyl-acetamide / 140 °C

2.1: LiN(TMS)2 / tetrahydrofuran

2.2: 95 percent / -78 °C

3.1: HCl; MeOH

3.2: 38 percent / (NH₄)2CO₃ / methanol

With hydrogenchloride; methanol; 1,1'-bis-(diphenylphosphino)ferrocene; tris(dibenzylideneacetone)dipalladium ⁽⁰⁾; lithium hexamethyldisilazane; zinc; In tetrahydrofuran; N,N-dimethyl acetamide; 3.1: Pinner reaction;

DOI:10.1016/j.bmcl.2004.10.045

upstream raw materials:

methanol

5-chlorobenzothiophene-3-acetic acid

Downstream raw materials:

methyl 5-cyano-3-benzothiopheneacetate

2-(5-cyano-benzo[b]thiophen-3-yl)-3-phenyl-propionic acid

2-(5-cyano-benzo[b]thiophen-3-yl)-3-phenyl-propionic acid methyl ester

3-(1-benzyl-3-diazo-2-oxo-3-trimethylsilanyl-propyl)-benzo[b]thiophene-5-carbonitrile

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