4,5-Dihydronaphtho[1,2-b]thiophene-2-carboxylate

Base Information

• Chemical Name: 4,5-Dihydronaphtho[1,2-b]thiophene-2-carboxylate
• CAS No.: 29179-41-7
• Molecular Formula: C₁₃H₁₀O₂S
• Molecular Weight: 230.287
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID30951773
• Wikidata: Q82930201
• Mol file: 29179-41-7.mol

Synonyms:DTXSID30951773;4,5-Dihydronaphtho[1,2-b]thiophene-2-carboxylate

Chemical Property of 4,5-Dihydronaphtho[1,2-b]thiophene-2-carboxylate

Chemical Property:

• Vapor Pressure: 6.81E-09mmHg at 25°C
• Melting Point: 227-230°C
• Boiling Point: 450.2°Cat760mmHg
• Flash Point: 226.1°C
• PSA: 65.54000
• Density: 1.37g/cm³
• LogP: 3.21190
• Storage Temp.: 2-8°C
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 229.03232570
• Heavy Atom Count: 16
• Complexity: 286

Purity/Quality:

99%, ^*data from raw suppliers

4,5-Dihydronaphtho[1,2-b]thiophene-2-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC2=C(C3=CC=CC=C31)SC(=C2)C(=O)[O-]

Technology Process of 4,5-Dihydronaphtho[1,2-b]thiophene-2-carboxylate

There total 4 articles about 4,5-Dihydronaphtho[1,2-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: 82.5%

4,5-dihydronaphthalene[1,2-b]thiophene-2-carboxylic acid ethyl ester (19397-74-1) → 4,5-dihydronaphthalene[1,2-b]thiophene-2-carboxylic acid (29179-41-7)

Guidance literature:

With water; sodium hydroxide; In tetrahydrofuran; methanol; at 50 ℃; for 2h;

Reference yield:

3,4-dihydronaphthalene-1(2H)-one (529-34-0) → 4,5-dihydronaphthalene[1,2-b]thiophene-2-carboxylic acid (29179-41-7)

Guidance literature:

Multi-step reaction with 3 steps

1: trichlorophosphate

2: sodium ethanolate

3: sodium hydroxide / tetrahydrofuran; water

With sodium ethanolate; sodium hydroxide; trichlorophosphate; In tetrahydrofuran; water; 1: |Vilsmeier-Haack Formylation;

DOI:10.1016/j.bmcl.2016.01.038

Reference yield:

1-chloro-2-formyl-3,4-dihydronaphthalene (3262-03-1) → 4,5-dihydronaphthalene[1,2-b]thiophene-2-carboxylic acid (29179-41-7)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium ethanolate

2: sodium hydroxide / tetrahydrofuran; water

With sodium ethanolate; sodium hydroxide; In tetrahydrofuran; water;

DOI:10.1016/j.bmcl.2016.01.038

upstream raw materials:

4,5-dihydronaphthalene[1,2-b]thiophene-2-carboxylic acid ethyl ester

3,4-dihydronaphthalene-1(2H)-one

1-chloro-2-formyl-3,4-dihydronaphthalene

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