| SpectraBase Spectrum ID |
LAh5aZ5XlJH |
| Name |
Phthalic acid, 3-chloro-2-nitrobenzyl isobutyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
391.082264998 u |
| Formula |
C19H18ClNO6 |
| InChI |
InChI=1S/C19H18ClNO6/c1-12(2)10-26-18(22)14-7-3-4-8-15(14)19(23)27-11-13-6-5-9-16(20)17(13)21(24)25/h3-9,12H,10-11H2,1-2H3 |
| InChIKey |
PGPUUSJCSYZCAC-UHFFFAOYSA-N |
| Molecular Weight |
391.807 g/mol |
| SMILES |
C1=CC(=C(C=C1)C(=O)OCC=1C=CC=C(Cl)C1N(=O)=O)C(=O)OCC(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.939735 |
