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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
5. Synthesis Route
25796-77-4Total: 13 Synthesis Route
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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