5,5'-Dibromo-3,3'-dihexyl-2,2'-bithiophene

Base Information

• Chemical Name: 5,5'-Dibromo-3,3'-dihexyl-2,2'-bithiophene
• CAS No.: 170702-05-3
• Molecular Formula: C20H28Br2S2
• Molecular Weight: 492.382
• DSSTox Substance ID: DTXSID10569779
• Nikkaji Number: J711.030H
• Wikidata: Q82457002
• Mol file: 170702-05-3.mol

Synonyms:5,5'-Dibromo-3,3'-dihexyl-2,2'-bithiophene;170702-05-3;5,5/'-Dibromo-3,3/'-dihexyl-2,2/'-bithiophene;5-bromo-2-(5-bromo-3-hexylthiophen-2-yl)-3-hexylthiophene;SCHEMBL2308334;DTXSID10569779;MFCD23380207;BS-44755;D4183;T70411

Chemical Property of 5,5'-Dibromo-3,3'-dihexyl-2,2'-bithiophene

Chemical Property:

• Refractive Index: 1.5750-1.5790
• Boiling Point: 494.1±45.0 °C(Predicted)
• PSA: 56.48000
• Density: 1.353±0.06 g/cm3(Predicted)
• LogP: 9.24720
• Storage Temp.: 0-10°C
• XLogP3: 11
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 11
• Exact Mass: 491.99787
• Heavy Atom Count: 24
• Complexity: 308

Purity/Quality:

97% ^*data from raw suppliers

5,5''-Dibromo-3,3’-dihexyl-2,2’-bithiophene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC1=C(SC(=C1)Br)C2=C(C=C(S2)Br)CCCCCC

Technology Process of 5,5'-Dibromo-3,3'-dihexyl-2,2'-bithiophene

There total 2 articles about 5,5'-Dibromo-3,3'-dihexyl-2,2'-bithiophene 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:

3-hexyl-2-bromothiophene (69249-61-2,125321-66-6) → 5-bromo-3-hexyl-2-(5-bromo-3-hexylthiophen-2-yl)thiophene (170702-05-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 352 mg / 1.) butyllithium, 2.) Fe(acac)3 / 1.) THF, hexane, 20 min, 2.) THF, hexane, -70 deg C, 2 h

2: 32 percent / NBS / CHCl₃; acetic acid / 0.5 h

With N-Bromosuccinimide; n-butyllithium; iron(III)-acetylacetonate; In chloroform; acetic acid;

DOI:10.1246/bcsj.68.2363

Reference yield:

3-hexyl-2-bromothiophene (69249-61-2,125321-66-6) → 3,3'-dihexyl-2,2'-bithiophene (125607-30-9) + 5-bromo-3,3'-dihexyl-2,2'-bithiophene (154717-20-1) + 5-bromo-3-hexyl-2-(5-bromo-3-hexylthiophen-2-yl)thiophene (170702-05-3)

Guidance literature:

With N-Bromosuccinimide; n-butyllithium; iron(III)-acetylacetonate; Multistep reaction; 1.) THF, -40 deg C, 2.) 20 deg C;

DOI:10.1246/cl.1995.1115

Reference yield: 80.0%

dimesitylfluoroborane (436-59-9) + 5-bromo-3-hexyl-2-(5-bromo-3-hexylthiophen-2-yl)thiophene (170702-05-3) → 5-bromo-5'-dimesitylboryl-3,3'-dihexyl-2,2'-bithiophene (1290043-56-9)

Guidance literature:

5-bromo-3-hexyl-2-(5-bromo-3-hexylthiophen-2-yl)thiophene; With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 2h; Inert atmosphere;

dimesitylfluoroborane; In tetrahydrofuran; hexane; at -78 - 25 ℃; Inert atmosphere;

DOI:10.1039/c0cc04573j

upstream raw materials:

3-hexyl-2-bromothiophene

Downstream raw materials:

5-bromo-5'-dimesitylboryl-3,3'-dihexyl-2,2'-bithiophene

5-pinacolboryl-5'-dimesitylboryl-3,3'-dihexyl-2,2'-bithiophene

C₄₇H₅₆BNOS₂

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