4,8-bis(5-(2-ethylhexyl)thieno[3,2-b]thiophene-2-yl)benzo[1,2-b:4,5-b’]dithiophene CAS 1494614-30-0; 凯望编码 (ChemWhat Code): 1389879
Identification
| 英文名 | 4,8-bis(5-(2-ethylhexyl)thieno[3,2-b]thiophene-2-yl)benzo[1,2-b:4,5-b’]dithiophene |
| IUPAC Name | 4,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]thieno[2,3-f][1]benzothiole |
| 分子结构 | ![Structure of 4,8-bis(5-(2-ethylhexyl)thieno[3,2-b]thiophene-2-yl)benzo[1,2-b4,5-b’]dithiophene CAS 1494614-30-0](http://www.chemwhat.com/wp-content/uploads/2020/05/Structure-of-48-bis5-2-ethylhexylthieno32-bthiophene-2-ylbenzo12-b45-b’dithiophene-CAS-1494614-30-0.png) |
| CAS编号 | 1494614-30-0 |
| EINECS Number | No data available |
| MDL Number | No data available |
| Beilstein Registry Number | No data available |
| 别名 | 4,8-bis((2-ethylhexyl)thieno[3,2-b]thiophene)-benzo[1,2-b:4,5-b′]dithiophene, 4,8-bis((2-ethylhexyl)thieno[3,2-b]thiophene)benzo[1,2-b:4,5-b’]dithiophene |
| 分子式 | C38H42S6 |
| 分子量 | 691.1 |
| InChI | InChI=1S/C38H42S6/c1-5-9-11-23(7-3)17-25-19-29-31(41-25)21-33(43-29)35-27-13-15-40-38(27)36(28-14-16-39-37(28)35)34-22-32-30(44-34)20-26(42-32)18-24(8-4)12-10-6-2/h13-16,19-24H,5-12,17-18H2,1-4H3 |
| InChI Key | GMAGOVRLFJKIHX-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(CC)CC1=CC2=C(S1)C=C(S2)C3=C4C=CSC4=C(C5=C3SC=C5)C6=CC7=C(S6)C=C(S7)CC(CC)CCCC |
| Patent Information |
| No data available |
Physical Data
| Appearance | Yellow powder |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | chloroform-d1 | 300 |
| Chemical shifts | 13C | chloroform-d1 | 75 |
| 4,8-bis(5-(2-ethylhexyl)thieno[3,2-b]thiophene-2-yl)benzo[1,2-b:4,5-b’]dithiophene CAS 1494614-30-0 NMR | ![HNMR of 4,8-bis(5-(2-ethylhexyl)thieno[3,2-b]thiophene-2-yl)benzo[1,2-b4,5-b’]dithiophene CAS 1494614-30-0](http://www.chemwhat.com/wp-content/uploads/2020/05/HNMR-of-48-bis5-2-ethylhexylthieno32-bthiophene-2-ylbenzo12-b45-b’dithiophene-CAS-1494614-30-0.png) |
Route of Synthesis (ROS)
![Route of Synthesis (ROS) of 4,8-bis(5-(2-ethylhexyl)thieno[3,2-b]thiophene-2-yl)benzo[1,2-b4,5-b’]dithiophene CAS 1494614-30-0](http://www.chemwhat.com/wp-content/uploads/2020/05/Route-of-Synthesis-ROS-of-48-bis5-2-ethylhexylthieno32-bthiophene-2-ylbenzo12-b45-b’dithiophene-CAS-1494614-30-0.png)
| Conditions | Yield |
| Stage #1: 2-(2-ethylhexyl)thieno[3,2-b]thiophene With n-butyllithium In tetrahydrofuran; pentane at 50℃; for 2h; Inert atmosphere; Stage #2: 4,8-dihydrobenzo[1,2-b:4,5-b’]dithiophene-4,8-dione In tetrahydrofuran; pentane at 50℃; for 1h; Inert atmosphere; Stage #3: With hydrogenchloride; tin(II) chloride dihdyrate In tetrahydrofuran; pentane at 20℃; for 2h; Inert atmosphere; | 75% |
| Stage #1: 2-(2-ethylhexyl)thieno[3,2-b]thiophene With n-butyllithium In tetrahydrofuran at 50℃; for 2h; Inert atmosphere; Cooling with ice; Stage #2: 4,8-dihydrobenzo[1,2-b:4,5-b’]dithiophene-4,8-dione In tetrahydrofuran at 50℃; for 1h; Inert atmosphere; Stage #3: With hydrogenchloride; stannous chloride hydrate In tetrahydrofuran; water at 20℃; for 2h; Inert atmosphere; | 75% |
| Stage #1: 2-(2-ethylhexyl)thieno[3,2-b]thiophene With n-butyllithium In tetrahydrofuran at 0 – 50℃; for 2.5h; Inert atmosphere; Stage #2: 4,8-dihydrobenzo[1,2-b:4,5-b’]dithiophene-4,8-dione In tetrahydrofuran at 50℃; for 1h; Inert atmosphere; Stage #3: With hydrogenchloride; tin(ll) chloride In tetrahydrofuran at 20℃; for 2h; Inert atmosphere; | 99% |
| With hydrogen; triethylamine In ethanol; water at 110℃; under 30003 Torr; for 24h; Autoclave; | 50% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| Precautionary Statement Codes | (The corresponding statement to each P-code can be found at the GHS Classification page.) For more detailed information, please visit ECHA C&L website |
Source: European Chemicals Agency (ECHA)
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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
| HS Code | 293499 |
| Storage | Store at 2~8℃ for long time, sealed and away from light. |
| Shelf Life | 1 year |
| Market Price | USD |
| Use Pattern |
| Used as the intermediate of OLED and Electronic Chemicals. |
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