alpha-Septithiophene

Base Information

• Chemical Name: alpha-Septithiophene
• CAS No.: 86100-63-2
• Molecular Formula: C₂₈H₁₆S₇
• Molecular Weight: 576.897
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID70518889
• Nikkaji Number: J677.580B
• Wikidata: Q82381744
• Mol file: 86100-63-2.mol

Synonyms:alpha-Septithiophene;86100-63-2;alpha-Septithiophene ,;2,5-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene;YSWG772;SCHEMBL13942801;DTXSID70518889;MFCD29050434;S0505;D92263;1~2~,2~2~:2~5~,3~2~:3~5~,4~2~:4~5~,5~2~:5~5~,6~2~:6~5~,7~2~-Septithiophene (non-preferred name);2504202-58-6

Chemical Property of alpha-Septithiophene

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 328oC
• Boiling Point: 675.692oC at 760 mmHg
• Flash Point: 277.343oC
• PSA: 194.74000
• Density: 1.416g/cm3
• LogP: 11.94270
• XLogP3: 9.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 575.92969873
• Heavy Atom Count: 35
• Complexity: 661

Purity/Quality:

98%,99%, ^*data from raw suppliers

α-Septithiophene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)C4=CC=C(S4)C5=CC=C(S5)C6=CC=C(S6)C7=CC=CS7
• Uses: alpha-Septithiophene (CAS# 86100-63-2) is an oligothiophene and a useful research chemical used in organic electronics.

Technology Process of alpha-Septithiophene

There total 7 articles about alpha-Septithiophene 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: 97.5%

1,4-bis(2,2':5',2''-terthienyl-5-yl)-1,3-butadiene (87337-90-4) → 2,2':5',2'':5'',2''':5''',2'''':5'''',2''''':5''''',2''''''-septithiophene (86100-63-2)

Guidance literature:

With sodium sulfide; In 1,4-dioxane; for 20h; Heating;

DOI:10.1021/jo00171a032

Reference yield: 9.9%

2-bromothiophene (1003-09-4) + 2,5-dibromothiophen (3141-27-3) → 2,2':5',2'':5'',2''':5''',2'''':5'''',2''''':5''''',2''''''-septithiophene (86100-63-2)

Guidance literature:

2-bromothiophene; With magnesium; In diethyl ether; for 2h; Heating;

2,5-dibromothiophen; With 1,3-bis[(diphenylphosphino)propane]dichloronickel(II); In diethyl ether; benzene; for 6h; Heating;

DOI:10.1246/bcsj.76.1561

Reference yield: 2.0%

2-(2-Oxo-2-[2,2';5',2'']terthiophen-5-yl-ethylsulfanyl)-1-[2,2';5',2'']terthiophen-5-yl-ethanone (111573-85-4) → 2,2':5',2'':5'',3''':4''',2'''':5'''',2''''':5''''',2''''''-septithiophene (111573-86-5) + 2,2':5',2'':5'',2''':5''',2'''':5'''',2''''':5''''',2''''''-septithiophene (86100-63-2)

Guidance literature:

With Lawessons reagent; In chlorobenzene; for 1h; Heating;

DOI:10.3987/R-1987-04-0939

upstream raw materials:

2-Iodothiophene

2,5-diiodothiophene

1,4-bis(2,2':5',2''-terthienyl-5-yl)-1,3-butadiene

2-(2-Oxo-2-[2,2';5',2'']terthiophen-5-yl-ethylsulfanyl)-1-[2,2';5',2'']terthiophen-5-yl-ethanone