| SpectraBase Spectrum ID |
Inb85yjZruW |
| Name |
Terephthalic acid, 2-bromo-5-fluorobenzyl propyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
394.021600154 u |
| Formula |
C18H16BrFO4 |
| InChI |
InChI=1S/C18H16BrFO4/c1-2-9-23-17(21)12-3-5-13(6-4-12)18(22)24-11-14-10-15(20)7-8-16(14)19/h3-8,10H,2,9,11H2,1H3 |
| InChIKey |
BNNHOTYCXQJOIJ-UHFFFAOYSA-N |
| Molecular Weight |
395.224 g/mol |
| SMILES |
C1(=CC=C(C=C1)C(OCCC)=O)C(=O)OCC1=C(C=CC(=C1)F)Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.928714 |
