2-Heptylthiophene

Base Information

• Chemical Name: 2-Heptylthiophene
• CAS No.: 18794-78-0
• Molecular Formula: C11H18 S
• Molecular Weight: 182.33
• Hs Code.: 2934999090
• European Community (EC) Number: 242-581-5
• DSSTox Substance ID: DTXSID10172121
• Nikkaji Number: J47.709E
• Wikidata: Q63392789
• Mol file: 18794-78-0.mol

Synonyms:2-Heptylthiophene;18794-78-0;2-(N-HEPTYL)THIOPHENE;Thiophene, 2-heptyl-;2-n-Heptylthiophene;EINECS 242-581-5;2-heptyl-thiophene;SCHEMBL159475;C11H18S;DTXSID10172121;AKOS005266508;FT-0693389;Q63392789;4,4-BIS(3-CARBOXY-4-CHLOROPHENYL-AMINO)TRITYLCHLORIDE

Chemical Property of 2-Heptylthiophene

Chemical Property:

• Vapor Pressure: 0.0583mmHg at 25°C
• Melting Point: -29.15°C (estimate)
• Refractive Index: 1.5022 (estimate)
• Boiling Point: 240.6°Cat760mmHg
• Flash Point: 71.3°C
• PSA: 28.24000
• Density: 0.938g/cm³
• LogP: 4.26100
• XLogP3: 5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 182.11292175
• Heavy Atom Count: 12
• Complexity: 101

Purity/Quality:

99% ^*data from raw suppliers

2-(N-HEPTYL)THIOPHENE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC1=CC=CS1

Technology Process of 2-Heptylthiophene

There total 8 articles about 2-Heptylthiophene 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: 93.0%

thiophene (188290-36-0,8014-23-1,25233-34-5) + 1-Bromoheptane (629-04-9) → 2-n-heptylthiophene (18794-78-0)

Guidance literature:

thiophene; With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 0.833333h;

1-Bromoheptane; In tetrahydrofuran; hexane; at -78 - 20 ℃;

DOI:10.1016/j.molstruc.2008.12.039

Reference yield: 80.0%

thiophene (188290-36-0,8014-23-1,25233-34-5) + 1-Iodoheptane (4282-40-0) → 2-n-heptylthiophene (18794-78-0)

Guidance literature:

thiophene; With n-butyllithium; In hexane; at -78 ℃; for 1h;

1-Iodoheptane; In hexane; at -78 - 20 ℃;

DOI:10.1080/10587250108029957

Reference yield:

2-thiophenethanol (5402-55-1) + hexan-1-ol (111-27-3) → 2-n-heptylthiophene (18794-78-0)

Guidance literature:

With C₂₈H₃₂IrN₄⁽¹⁺⁾*I^(1-); sodium t-butanolate; In tert-Amyl alcohol; at 140 ℃; for 24h; Inert atmosphere;

DOI:10.1021/acscatal.1c02700

upstream raw materials:

2-thienyl hexyl ketone

7-[2]thienyl-heptan-2-one

thiophene

1-Iodoheptane

Downstream raw materials:

palmitic acid

5-(2,4-dinitro-phenylhydrazono)-5-(5-heptyl-[2]thienyl)-valeric acid ethyl ester

2-ethyl-5-heptyl-thiophene

2-bromo-5-n-heptylthiophene

Refernces

• 1、 Lu, Zeye,Zheng, Qingshu,Yang, Siqi,Qian, Chun,Shen, Yajing,Tu, Tao. "NHC-Iridium-Catalyzed Deoxygenative Coupling of Primary Alcohols Producing Alkanes Directly: Synergistic Hydrogenation with Sodium Formate Generated in Situ". . p. 10796 - 10801. Retrieved 2021/09/08.
• 2、 Getmanenko, Yulia A.,Twieg, Robert J.. "Unprecedented Negishi coupling at C-Br in the presence of a stannyl group as a convenient approach to pyridinylstannanes and their application in liquid crystal synthesis". . p. 830 - 839. Retrieved 2008/09/18.