| SpectraBase Spectrum ID |
JoTPT3nacp4 |
| Name |
bis(4'-Bromophenacyl) isophthalate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
557.931364229 u |
| Formula |
C24H16Br2O6 |
| InChI |
InChI=1S/C24H16Br2O6/c25-19-8-4-15(5-9-19)21(27)13-31-23(29)17-2-1-3-18(12-17)24(30)32-14-22(28)16-6-10-20(26)11-7-16/h1-12H,13-14H2 |
| InChIKey |
ZMKRDTDWIROAAU-UHFFFAOYSA-N |
| Molecular Weight |
560.194 g/mol |
| SMILES |
C1=C(C=CC(=C1)Br)C(COC(C1=CC=CC(C(OCC(=O)C2=CC=C(C=C2)Br)=O)=C1)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.910749 |
