Cas no 113728-71-5 (α-Octithiophene)

α-Octithiophene structure
α-Octithiophene structure
Product Name:α-Octithiophene
CAS No:113728-71-5
MF:C32H18S8
MW:659.005317211151
MDL:MFCD29050462
CID:130246
PubChem ID:87558929
Update Time:2025-09-23

α-Octithiophene Chemical and Physical Properties

Names and Identifiers

    • 2,2':5',2'':5'',2''':5''',2'''':5'''',2''''':5''''',2'''''':5'''''',2'''''''-Octithiophene
    • α-Octithiophene
    • 2-thiophen-2-yl-5-[5-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
    • ALPHA-OCTITHIOPHENE
    • O0313
    • 1~2~,2~2~:2~5~,3~2~:3~5~,4~2~:4~5~,5~2~:5~5~,6~2~:6~5~,7~2~:7~5~,8~2~-Octithiophene (non-preferred name)
    • 2504202-91-7
    • YSWG773
    • SCHEMBL14703073
    • MFCD29050462
    • DTXSID70464271
    • D91860
    • AS-78088
    • 113728-71-5
    • GCMCTPRNKVKGCY-UHFFFAOYSA-N
    • 5-{[2,2'-bithiophen]-5-yl}-5'-(5'-{[2,2'-bithiophen]-5-yl}-[2,2'-bithiophen]-5-yl)-2,2'-bithiophene
    • 1~2~,2~2~:2~5~,3~2~:3~5~,4~2~:4~5~,5~2~:5~5~,6~2~:6~5~,7~2~:7~5~,8~2~-Octithiophene
    • MDL： MFCD29050462
    • Inchi： 1S/C32H18S8/c1-3-19(33-17-1)21-5-7-23(35-21)25-9-11-27(37-25)29-13-15-31(39-29)32-16-14-30(40-32)28-12-10-26(38-28)24-8-6-22(36-24)20-4-2-18-34-20/h1-18H
    • InChI Key： GCMCTPRNKVKGCY-UHFFFAOYSA-N
    • SMILES： S1C(=CC=C1C1=CC=C(C2=CC=C(C3=CC=C(C4=CC=CS4)S3)S2)S1)C1=CC=C(C2=CC=C(C3=CC=CS3)S2)S1

Computed Properties

  • Exact Mass: 659.93300
  • Monoisotopic Mass: 657.9174200g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 8
  • Heavy Atom Count: 40
  • Rotatable Bond Count: 7
  • Complexity: 789
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 11.2
  • Topological Polar Surface Area: 226

Experimental Properties

  • Color/Form: Not determined
  • Density: 1.425
  • Melting Point: 364°C(lit.)
  • Boiling Point: 738.1°C at 760 mmHg
  • Flash Point: 306.9°C
  • Refractive Index: 1.735
  • PSA: 222.98000
  • LogP: 13.67120
  • Solubility: Not determined

α-Octithiophene Pricemore >>

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α-Octithiophene Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Acetic acid, 2,2,2-trifluoro-, mercury(2+) salt (2:1) Solvents: Benzene
1.2 Reagents: Triethylamine Catalysts: Palladium chloride
1.3 Reagents: Acetic acid, 2,2,2-trifluoro-, mercury(2+) salt (2:1)
1.4 Reagents: Triethylamine Catalysts: Palladium chloride
Reference
A Novel Approach to a One-Pot Synthesis of Unsubstituted Oligo(α-thiophenes)
Buzhansky, Ludmila; et al, Journal of Organic Chemistry, 2002, 67(21), 7523-7525

Production Method 2

Reaction Conditions
1.1 Reagents: Acetic acid, 2,2,2-trifluoro-, mercury(2+) salt (2:1) Solvents: Benzene
1.2 Reagents: Triethylamine Catalysts: Palladium chloride
1.3 Reagents: Acetic acid, 2,2,2-trifluoro-, mercury(2+) salt (2:1)
1.4 Reagents: Triethylamine Catalysts: Palladium chloride
1.5 Reagents: Acetic acid, 2,2,2-trifluoro-, mercury(2+) salt (2:1)
1.6 Reagents: Triethylamine Catalysts: Palladium chloride
Reference
A Novel Approach to a One-Pot Synthesis of Unsubstituted Oligo(α-thiophenes)
Buzhansky, Ludmila; et al, Journal of Organic Chemistry, 2002, 67(21), 7523-7525

α-Octithiophene Raw materials

α-Octithiophene Preparation Products

α-Octithiophene Related Literature

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