2,3,6,7,12,13-Hexabromotriptycene CAS#: 55805-81-7; ChemWhat Code: 1411616
Identification
| Product Name | 2,3,6,7,12,13-Hexabromotriptycene |
| IUPAC Name | 4,5,11,12,17,18-hexabromopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene |
| Molecular Structure |  |
| CAS Registry Number | 55805-81-7 |
| Synonyms | 2,3,6,7,12,13-hexabromotriptycene 55805-81-7 Hexabomotripycene 4,5,11,12,17,18-hexabromopentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene YSZC062 BS-48863 CS-0111314 E81378 A937656 |
| Molecular Formula | C20H8Br6 |
| Molecular Weight | 727.7 |
| InChI | InChI=1S/C20H8Br6/c21-13-1-7-8(2-14(13)22)20-11-5-17(25)15(23)3-9(11)19(7)10-4-16(24)18(26)6-12(10)20/h1-6,19-20H |
| InChI Key | FXRWLRSFZAHEEL-UHFFFAOYSA-N |
| Canonical SMILES | C1=C2C3C4=CC(=C(C=C4C(C2=CC(=C1Br)Br)C5=CC(=C(C=C35)Br)Br)Br)Br |
Physical Data
No data available
| Melting Point, °C | Solvent (Melting Point) |
| 350 | acetone |
| 360 – 362 | ethanol |
| 362 – 365 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 26.84 | 500 |
| Chemical shifts | 1H | chloroform-d1 | 26.84 | 400 |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 300 | |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 500 | |
| Chemical shifts, Spectrum | 13C | 101 |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Ext./Abs. Coefficient, l·mol-1cm-1 |
| Spectrum | dichloromethane | 229, 285, 295 |
Route of Synthesis (ROS)
Route of Synthesis (ROS) of 2,3,6,7,12,13-Hexabromotriptycene CAS 55805-81-7
| Conditions | Yield |
| With bromine; iodine; iron(0) In chloroform at 79℃; | 90% |
| With bromine; iodine; iron(0) In chloroform | 90% |
| With bromine; iron(0) In 1,2-dichloro-ethane for 6h; Reflux; | 80% |
Safety and Hazards
No data available
Other Data
| Transportation | Under room temperature away from light |
| HS Code | |
| Storage | Under room temperature away from light |
| Shelf Life | 1 year |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 727.708 |
| logP | 10.032 |
| HBA | 0 |
| HBD | 0 |
| Matching Lipinski Rules | 2 |
| Veber rules component | |
| Polar Surface Area (PSA) | 0 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 2,3,6,7,12,13-Hexabromotriptycene CAS: #55805-81-7 have potential applications in electronic materials. For example, it could be used in organic optoelectronic devices or semiconductor materials. |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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