| SpectraBase Spectrum ID |
4aKmuD3embf |
| Name |
Phthalic acid, ethyl 3-iodobenzyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
410.001503959 u |
| Formula |
C17H15IO4 |
| InChI |
InChI=1S/C17H15IO4/c1-2-21-16(19)14-8-3-4-9-15(14)17(20)22-11-12-6-5-7-13(18)10-12/h3-10H,2,11H2,1H3 |
| InChIKey |
JNWVVDGCAPSTEC-UHFFFAOYSA-N |
| Molecular Weight |
410.207 g/mol |
| SMILES |
C(C1=CC=CC=C1C(OCC1=CC=CC(=C1)I)=O)(OCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.835003 |
