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; ChemWhat Code: 1389879

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name4,8-bis(5-(2-ethylhexyl)thieno[3,2-b]thiophene-2-yl)benzo[1,2-b:4,5-b’]dithiophene
IUPAC Name4,8-bis[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]thieno[2,3-f][1]benzothiole
Molecular StructureStructure 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
CAS Registry Number 1494614-30-0
EINECS NumberNo data available
MDL NumberNo data available
Beilstein Registry NumberNo data available
Synonyms4,8-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
Molecular FormulaC38H42S6
Molecular Weight691.1
InChIInChI=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 KeyGMAGOVRLFJKIHX-UHFFFAOYSA-N
Canonical SMILESCCCCC(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

AppearanceYellow powder

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hchloroform-d1300
Chemical shifts13Cchloroform-d175
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 NMRHNMR 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

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
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
ConditionsYield
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)exclamation-mark
SignalWarning
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 Code293499
StorageStore at 2~8℃ for long time, sealed and away from light.
Shelf Life1 year
Market PriceUSD
Use Pattern
Used as the intermediate of OLED and Electronic Chemicals.

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