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4,8-Bis[(2-Ethylhexyl)Oxy]Benzo[1,2-B:4,5-B′]Dithiophene
CAS: 1160823-77-7 | C26H38O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1160823-77-7
Molecular Formula:
C26H38O2S2
Molecular Mass:
446.72 g/mol
Names and Synonyms:
4,8-Bis[(2-Ethylhexyl)Oxy]Benzo[1,2-B:4,5-B′]Dithiophene
Benzo[1,2-b:4,5-b′]dithiophene, 4,8-bis[(2-ethylhexyl)oxy]-
4,8-Bis[(2-ethylhexyl)oxy]benzo[1,2-b:4,5-b′]dithiophene
4,8-Bis(2-ethylhexyloxy)benzo[1,2-b:4,5-b′]dithiophene
4,8-Diethylhexyloxybenzo[1,2-b:3,4-b]dithiophene
Identifiers:
SMILES:
CCCCC(CC)COc1c2ccsc2c(OCC(CC)CCCC)c2ccsc12
InChI:
InChI=1S/C26H38O2S2/c1-5-9-11-19(7-3)17-27-23-21-13-15-30-26(21)24(22-14-16-29-25(22)23)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.72 g/mol | CAS Common Chemistry |
| 446.7220000000003 g/mol | RDKit | |
| 446.231322456 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=2SC=CC2C(OCC(CC)CCCC)=C3SC=CC13)CC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C26H38O2S2/c1-5-9-11-19(7-3)17-27-23-21-13-15-30-26(21)24(22-14-16-29-25(22)23)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HATOWNJGYIVNBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,8-Bis[(2-ethylhexyl)oxy]benzo[1,2-b:4,5-b′]dithiophene | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 9.306399999999998 | RDKit |
| Molar Refractivity | 134.81 | RDKit |
