| SpectraBase Spectrum ID |
IqdDWfEOmFH |
| Name |
Terephthalic acid, 2-bromobenzyl propyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
376.031022023 u |
| Formula |
C18H17BrO4 |
| InChI |
InChI=1S/C18H17BrO4/c1-2-11-22-17(20)13-7-9-14(10-8-13)18(21)23-12-15-5-3-4-6-16(15)19/h3-10H,2,11-12H2,1H3 |
| InChIKey |
HXIWMTGMOAZVQL-UHFFFAOYSA-N |
| Molecular Weight |
377.234 g/mol |
| SMILES |
C1(=CC=C(C=C1)C(OCCC)=O)C(=O)OCC1=C(C=CC=C1)Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.941016 |
