| SpectraBase Spectrum ID |
3lCtvJC8Q0S |
| Name |
Terephthalic acid, 4-bromophenyl ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
347.999721895 u |
| Formula |
C16H13BrO4 |
| InChI |
InChI=1S/C16H13BrO4/c1-2-20-15(18)11-3-5-12(6-4-11)16(19)21-14-9-7-13(17)8-10-14/h3-10H,2H2,1H3 |
| InChIKey |
PEOAKMWZZJNNOJ-UHFFFAOYSA-N |
| Molecular Weight |
349.180 g/mol |
| SMILES |
C1=C(C=CC(=C1)C(OC1=CC=C(C=C1)Br)=O)C(OCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.924081 |
