4,9-dihydro-s-indaceno[1,2-b:5,6-b’]dithiophene CAS#: 1209012-31-6; ChemWhat Code: 1069310
Identification
| Product Name | 4,9-dihydro-s-indaceno[1,2-b:5,6-b’]dithiophene |
| IUPAC Name | 5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene |
| Molecular Structure | ![Structure of 4,9-dihydro-s-indaceno[1,2-b5,6-b']dithiophene CAS 1209012-31-6](https://www.chemwhat.com/wp-content/uploads/2018/06/Structure-of-49-dihydro-s-indaceno12-b56-bdithiophene-CAS-1209012-31-6.png) |
| CAS Registry Number | 1209012-31-6 |
| MDL Number | MFCD31560770 |
| Synonyms | 4,9-dihydro-s-indaceno[1,2-b:5,6-b′]dithiophene, 4,9-dihydro-s-indaceno[1,2-b:5,6-b’]-dithiophene, 4,9-dihydro-s-indaceno[1,2-b:5,6-b’]dithiophene, s-indaceno[1,2-b:5,6-b’]dithiophene |
| Molecular Formula | C16H10S2 |
| Molecular Weight | 266.381 |
| InChI | InChI=1S/C16H10S2/c1-3-17-15-9(1)5-11-7-14-12(8-13(11)15)6-10-2-4-18-16(10)14/h1-4,7-8H,5-6H2 |
| InChI Key | ZGQQWSXQDWUNDY-UHFFFAOYSA-N |
| Canonical SMILES | c1csc-2c1Cc3c2cc4c(c3)-c5c(ccs5)C4 |
| Patent Information |
| No data available |
Physical Data
| Appearance | Light yellow powder |
| Density | 1.430±0.06 g/cm3 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | chloroform-d1 | 400 | |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 26.84 | 500 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 26.84 | 125 |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 24.84 | 400 |
![HNMR of 4,9-dihydro-s-indaceno[1,2-b5,6-b']dithiophene CAS 1209012-31-6](https://www.chemwhat.com/wp-content/uploads/2018/06/HNMR-of-49-dihydro-s-indaceno12-b56-bdithiophene-CAS-1209012-31-6.png)
| Description (Mass Spectrometry) |
| MALDI (Matrix assisted laser desorption ionization), time-of-flight mass spectra (TOFMS), high resolution mass spectrometry (HRMS), spectrum |
Route of Synthesis (ROS)
![Route of Synthesis (ROS) of 4,9-dihydro-s-indaceno[1,2-b5,6-b']dithiophene CAS 1209012-31-6](https://www.chemwhat.com/wp-content/uploads/2018/06/Route-of-Synthesis-ROS-of-49-dihydro-s-indaceno12-b56-bdithiophene-CAS-1209012-31-6.png)
| Conditions | Yield |
| With water; potassium hydroxide; hydrazine In diethylene glycol at 180℃; for 24h; | 82% |
| With hydrazine hydrate; potassium hydroxide In diethylene glycol at 180℃; for 24h; | 60% |
| With hydrazine hydrate; potassium hydroxide In diethylene glycol at 180℃; for 24h; Experimental Procedure 1.1 Preparation of Compound A-1 4,9-dihydro-S-indaceno- [1,2-b: 5,6-b ‘] – dithiophene-4,9- Hydrazine monohydrate (40.05 g, 800 mmol) and potassium hydroxide (44.89 g, 800 mmol) were added to a solution of 4- Mmol) were mixed in diethylene glycol (250 mL), and the mixture was heated at 180 for 24 hours. Thereafter, the above heating was poured into ice-containing ice, followed by washing with water and acetone, filtration to recover the precipitate, and vacuum drying to obtain 4.9-dihydro-S-indaceno- [ 1,2-b: 5,6-b ‘] – dithiophene (yield: 4,9-dihydro-S-indaceno- [Yield- 60%) | 60% |
Safety and Hazards
| No data available |
| 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 | Store below 4 degrees for long-term. |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 266.387 |
| logP | 3.402 |
| 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 |
| Used as organic photovoltaic material. |
Buy Reagent | |
| No reagent supplier? | Send quick inquiry to ChemWhat |
| Want to be listed here as a reagent supplier? (Paid service) | Click here to contact ChemWhat |
Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
| Want to be listed as an approved manufacturer (Requires approvement)? | Please download and fill out this form and send back to approved-manufacturers@chemwhat.com |
Contact Us for Other Help | |
| Contact us for other information or services | Click here to contact ChemWhat |