| SpectraBase Spectrum ID |
3oAUFHCB3tQ |
| Name |
Isophthalic acid, di(4-chloro-3-methylphenyl) ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
414.042564391 u |
| Formula |
C22H16Cl2O4 |
| InChI |
InChI=1S/C22H16Cl2O4/c1-13-10-17(6-8-19(13)23)27-21(25)15-4-3-5-16(12-15)22(26)28-18-7-9-20(24)14(2)11-18/h3-12H,1-2H3 |
| InChIKey |
SUSUOKMPOCEJFE-UHFFFAOYSA-N |
| Molecular Weight |
415.272 g/mol |
| SMILES |
C1=C(C=C(C(=C1)Cl)C)OC(C1=CC(=CC=C1)C(OC1=CC(C)=C(C=C1)Cl)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.83179 |
