| SpectraBase Spectrum ID |
C3KJwmT90bU |
| Name |
1-(.alpha.-Bromobenzyl)triptycene |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
422.067013612 u |
| Formula |
C27H19Br |
| InChI |
InChI=1S/C27H19Br/c28-26(18-10-2-1-3-11-18)27-22-15-7-4-12-19(22)25(20-13-5-8-16-23(20)27)21-14-6-9-17-24(21)27/h1-17,25-26H |
| InChIKey |
UBZZTRQNVDWBKX-UHFFFAOYSA-N |
| Molecular Weight |
423.353 g/mol |
| SMILES |
C12(C3=C(C=CC=C3)C(C3=C1C=CC=C3)C1=C2C=CC=C1)C(C=1C=CC=CC1)Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.972578 |
