| SpectraBase Spectrum ID |
5IyQVCH19iR |
| Name |
Terephthalic acid, 4-bromo-2,6-difluorobenzyl ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
397.996528221 u |
| Formula |
C17H13BrF2O4 |
| InChI |
InChI=1S/C17H13BrF2O4/c1-2-23-16(21)10-3-5-11(6-4-10)17(22)24-9-13-14(19)7-12(18)8-15(13)20/h3-8H,2,9H2,1H3 |
| InChIKey |
NGELAPXOKTXNOP-UHFFFAOYSA-N |
| Molecular Weight |
399.188 g/mol |
| SMILES |
C1(=CC=C(C=C1)C(OCC)=O)C(=O)OCC1=C(C=C(C=C1F)Br)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.903918 |
