| SpectraBase Spectrum ID |
KZpmYAz54Di |
| Name |
Terephthalic acid, 3-bromobenzyl ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
362.015371959 u |
| Formula |
C17H15BrO4 |
| InChI |
InChI=1S/C17H15BrO4/c1-2-21-16(19)13-6-8-14(9-7-13)17(20)22-11-12-4-3-5-15(18)10-12/h3-10H,2,11H2,1H3 |
| InChIKey |
USBKEGGACWAKMK-UHFFFAOYSA-N |
| Molecular Weight |
363.207 g/mol |
| SMILES |
C1=CC(=CC=C1C(OCC1=CC(=CC=C1)Br)=O)C(OCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.903435 |
