3,4-Dithia-7H-cyclopenta[a]pentalene CAS#: 389-58-2; ChemWhat Code: 322995
Identification
| Product Name | 3,4-Dithia-7H-cyclopenta[a]pentalene |
| IUPAC Name | 3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene |
| Molecular Structure | ![Structure of 4H-cyclopenta[1,2-b5,4-b']bisthiophene CAS 389-58-2](https://www.chemwhat.com/wp-content/uploads/2017/12/Structure-of-4H-cyclopenta12-b54-bbisthiophene-CAS-389-58-2.png) |
| CAS Registry Number | 389-58-2 |
| EINECS Number | No data available |
| MDL Number | MFCD20133900 |
| Beilstein Registry Number | No data available |
| Synonyms | 4H-cyclopenta[2,1-b;3,4-b’]dithiophene, 4H-cyclopenta<2,1-b:3,4-b’>dithiophene, 4H-cyclopenta-[2,1-b;3,4-b’]-dithiophene, 4H-cyclopenta[2,1-b:3,4-b’]dithiophene, 4H-cyclopenta[2,1-b:3,4-b′]dithiophene, 4H-cyclopenta[2,1-b;3,4-b’]dithiophene, 4H-cyclopenta[2,1-b3:4b’]dithiophene |
| Molecular Formula | C9H6S2 |
| Molecular Weight | 178.27 |
| InChI | InChI=1S/C9H6S2/c1-3-10-8-6(1)5-7-2-4-11-9(7)8/h1-4H,5H2 |
| InChI Key | UITASDKJJNYORO-UHFFFAOYSA-N |
| Canonical SMILES | c1csc-2c1Cc3c2scc3 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN110526932 | Small molecule organic semiconductor material containing planar quinone type structure and preparation and application thereof (by machine translation) | 2019 |
| CN107216341 | An organic light-emitting material and its organic light-emitting device (by machine translation) | 2017 |
Physical Data
| Appearance | Light yellow powder |
| Melting Point, °C | Solvent (Melting Point) |
| 74 | hexane |
| 74.5 | ethanol |
| 136 – 137 | aq. ethanol |
| 73 – 74 | benzene, petroleum ether |
| Density, g·cm-3 | Type (Density) |
| 1.479 | crystallographic |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 13C | chloroform-d1 | 100 |
| Chemical shifts | 1H | chloroform-d1 | 400 |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 100 |
| Chemical shifts | 1H | chloroform-d1 | 400 |
| Chemical shifts | 13C | chloroform-d1 | 100 |
![HNMR of 4H-cyclopenta[1,2-b5,4-b']bisthiophene CAS 389-58-2](https://www.chemwhat.com/wp-content/uploads/2017/12/HNMR-of-4H-cyclopenta12-b54-bbisthiophene-CAS-389-58-2.png)
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands | neat (no solvent, solid phase) |
| Description (Mass Spectrometry) | Comment (Mass Spectrometry) |
| spectrum | |
| electrospray ionisation (ESI), time-of-flight mass spectra (TOFMS), liquid chromatography mass spectrometry (LCMS), spectrum | |
| high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), spectrum | |
| HRMS (High resolution mass spectrometry), EI (Electron impact), TOFMS (Time of flight mass spectrum), Spectrum | |
| EI (Electron impact), Spectrum | |
| EI (Electron impact), GCMS (Gas chromatography mass spectrometry) | Molecular peak |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| Absorption spectrum | 310 | ||
| Spectrum | cyclohexane | in the presence of quenchers | |
| Spectrum | Remark: γ-irradiated butyl chloride solution at 77 K | ||
| Spectrum | acetonitrile | ground state | |
| Triplet-triplet band | in the presence of sensitizers | ||
| Absorption maxima | Ratio of solvents: 66percent | 311 | |
| Absorption maxima | ethanol | Ratio of solvents: 0.1N | 306 |
| Description (Raman Spectroscopy) | Comment (Raman Spectroscopy) |
| Bands | |
| Spectrum | neat (no solvent) |
| Raman intensities |
Route of Synthesis (ROS)
![Route of Synthesis (ROS) of 3,4-Dithia-7H-cyclopenta[a]pentalene CAS 389-58-2](https://www.chemwhat.com/wp-content/uploads/2017/12/Route-of-Synthesis-ROS-of-34-Dithia-7H-cyclopentaapentalene-CAS-389-58-2.png)
| Conditions | Yield |
| With potassium iodide; potassium hydroxide In dimethyl sulfoxide at 0 – 20℃; Inert atmosphere; | 95% |
| With tetra-(n-butyl)ammonium iodide; sodium hydroxide In water at 75℃; for 2.5h; | 94% |
| With potassium iodide; potassium hydroxide In dimethyl sulfoxide at 0 – 20℃; for 12h; Inert atmosphere; | 90% |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
| For more detailed information, please visit ECHA C&L website |
| Source: European Chemicals Agency (ECHA) License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page. License URL: https://echa.europa.eu/web/guest/legal-notice Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446 Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database |
Other Data
| Transportation | Not dangerous goods |
| Under the room temperature and away from light | |
| HS Code | 290621 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 178.279 |
| logP | 1.729 |
| HBA | 0 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 56.48 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 3,4-Dithia-7H-cyclopenta[a]pentalene CAS#: 389-58-2 used to synthesize donor-acceptor copolymers. |
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