2-Pentyl-6,7-dihydrobenzo[b]thiophen-4(5H)-one

Base Information

• Chemical Name: 2-Pentyl-6,7-dihydrobenzo[b]thiophen-4(5H)-one
• CAS No.: 945953-48-0
• Molecular Formula: C₁₃H₁₈OS
• Molecular Weight: 222.351
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID40587481
• Wikidata: Q82479922
• Mol file: 945953-48-0.mol

Synonyms:945953-48-0;2-Pentyl-6,7-dihydrobenzo[b]thiophen-4(5H)-one;2-PENTYL-6,7-DIHYDRO-5H-BENZO[B]THIOPHEN-4-ONE;2-pentyl-6,7-dihydro-5H-1-benzothiophen-4-one;6,7-Dihydro-2-pentylbenzo[b]thiophen-4(5H)-one;C13H18OS;DTXSID40587481;VMB95348;MFCD09832172;AKOS016009703;SB40154;AS-39927;DB-079966;CS-0341208;2-Pentyl-6,7-dihydro-1-benzothiophen-4(5H)-one

Chemical Property of 2-Pentyl-6,7-dihydrobenzo[b]thiophen-4(5H)-one

Chemical Property:

• Boiling Point: 345.5±21.0 °C(Predicted)
• PSA: 45.31000
• Density: 1.086±0.06 g/cm3(Predicted)
• LogP: 3.99980
• Storage Temp.: 2-8°C
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 222.10783637
• Heavy Atom Count: 15
• Complexity: 227

Purity/Quality:

97% ^*data from raw suppliers

2-Pentyl-6,7-dihydro-5H-benzo[b]thiophen-4-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC1=CC2=C(S1)CCCC2=O

Technology Process of 2-Pentyl-6,7-dihydrobenzo[b]thiophen-4(5H)-one

There total 3 articles about 2-Pentyl-6,7-dihydrobenzo[b]thiophen-4(5H)-one 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: 75.0%

4-(5-pentylthiophen-2-yl)butyric acid (945953-47-9) → 4-oxo-2-pentyl-4,5,6,7-tetrahydrobenzothiophene (945953-48-0)

Guidance literature:

With trifluoroacetic acid; trifluoroacetic anhydride; at 20 ℃; for 12h;

DOI:10.1021/jm070277a

Reference yield:

2-pentyl-thiophene (4861-58-9) → 4-oxo-2-pentyl-4,5,6,7-tetrahydrobenzothiophene (945953-48-0)

Guidance literature:

Multi-step reaction with 3 steps

1.1: AlCl₃ / CH₂Cl₂ / 0.5 h / 0 °C

1.2: 76 percent / CH₂Cl₂ / 0 - 20 °C

2.1: 70 percent / Zn/Hg; acetic acid; aq. HCl / toluene / 72 h / Heating

3.1: 75 percent / trifluoroacetic acid; trifluoroacetic acid anhydride / 12 h / 20 °C

With hydrogenchloride; aluminium trichloride; acetic acid; mercury; trifluoroacetic acid; trifluoroacetic anhydride; zinc; In dichloromethane; toluene; 1.2: Friedel-Crafts acylation / 2.1: Clemmensen reduction;

DOI:10.1021/jm070277a

Reference yield:

4-oxo-4-(5-pentylthiophen-2-yl)butyric acid (945953-46-8) → 4-oxo-2-pentyl-4,5,6,7-tetrahydrobenzothiophene (945953-48-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 70 percent / Zn/Hg; acetic acid; aq. HCl / toluene / 72 h / Heating

2: 75 percent / trifluoroacetic acid; trifluoroacetic acid anhydride / 12 h / 20 °C

With hydrogenchloride; acetic acid; mercury; trifluoroacetic acid; trifluoroacetic anhydride; zinc; In toluene; 1: Clemmensen reduction;

DOI:10.1021/jm070277a

upstream raw materials:

4-(5-pentylthiophen-2-yl)butyric acid

2-pentyl-thiophene

4-oxo-4-(5-pentylthiophen-2-yl)butyric acid

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