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4H-Cyclopenta[2,1-b:3,4-b']dithiophen-4-one structure
4H-Cyclopenta[2,1-b:3,4-b']dithiophen-4-one structure

4H-Cyclopenta[2,1-b:3,4-b']dithiophen-4-one

Iupac Name:3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
CAS No.: 25796-77-4
Molecular Weight:192.26
Modify Date.: 2022-11-22 18:53
Introduction:
4H-Cyclopenta[2,1-b:3,4-b']dithiophen-4-one, with the chemical formula C10H6OS2 and CAS registry number 25796-77-4, is a compound known for its unique structure and potential applications in various fields. This compound is a cyclic sulfur-containing heterocycle, characterized by its five-membered ring fused with a thiophene ring. It is commonly used as a building block in the synthesis of organic materials, such as polymers and organic semiconductors. The presence of sulfur atoms in the compound's structure contributes to its interesting electronic and optical properties, making it suitable for use in optoelectronic devices and organic electronics. Furthermore, 4H-Cyclopenta[2,1-b:3,4-b']dithiophen-4-one has also shown potential as a ligand in coordination chemistry, enabling the formation of metal complexes with unique properties. Overall, this compound holds promise for further exploration and development in various scientific and technological applications.
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1. Names and Identifiers
1.1 Name
4H-Cyclopenta[2,1-b:3,4-b']dithiophen-4-one
1.2 Synonyms

3,4-b']dithiophen-4-one 4H-Cyclopenta[1,2-b:5,4-b']dithiophen-4-one 4H-Cyclopenta-[2,1-b:3,4-b']dithiophene-4-one 4H-Δ4,4'-dicyclopenta[2,1 -b:3,4-b']dithiophen-4-one Cyclopenta[2,1-b Cyclopenta[2,1-b:3,4-b']dithiophen-4-one

1.3 CAS No.
25796-77-4
1.4 CID
10976338
1.5 Molecular Formula
C9H4OS2 (isomer)
1.6 Inchi
InChI=1S/C9H4OS2/c10-7-5-1-3-11-8(5)9-6(7)2-4-12-9/h1-4H
1.7 InChIkey
HFIUHKXJUKKOIZ-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CSC2=C1C(=O)C3=C2SC=C3
1.9 Isomers Smiles
C1=CSC2=C1C(=O)C3=C2SC=C3
2. Properties
2.1 Density
1.553
2.1 Melting point
134.0 to 138.0 deg-C
2.1 Boiling point
349.6±17.0 °C(Predicted)
2.1 Refractive index
1.755
2.1 Flash Point
165.2±20.9 °C
2.1 Precise Quality
191.97000
2.1 PSA
73.55000
2.1 logP
3.02100
2.1 Appearance
Orange to Amber to Dark red powder to crystal
3. Use and Manufacturing
3.1 Usage
suzuki reaction 4H-Cyclopenta[2,1-b:3,4-b']dithiophen-4-oneSupplier
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

7. Computational chemical data
  • Molecular Weight: 192.26g/mol
  • Molecular Formula: C9H4OS2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.5
  • Exact Mass: 191.97035709
  • Monoisotopic Mass: 191.97035709
  • Complexity: 207
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 73.6
  • Heavy Atom Count: 12
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcYBwIABgAAAAAAAAAAAAAAAAAaJEAAAAAAAAAAASJAAB4AAAGgQAAAAADASE2ACwAYAAAAiMAqBSAAADAIAkCBBIiBkAAMgIIDKgFBCAIQAggAAoiYcIiMCOAAAAAAAAAAAAAAAAAAAAAUAAAgEAAA==
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