| SpectraBase Spectrum ID |
1Hzx3sfB3cI |
| Name |
Isophthalic acid, di(2-chloro-5-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/c1-13-6-8-17(23)19(10-13)27-21(25)15-4-3-5-16(12-15)22(26)28-20-11-14(2)7-9-18(20)24/h3-12H,1-2H3 |
| InChIKey |
TWTRJLJIQDYMBM-UHFFFAOYSA-N |
| Molecular Weight |
415.272 g/mol |
| SMILES |
C1=C(C=CC=C1C(OC1=CC(C)=CC=C1Cl)=O)C(=O)OC=1C(=CC=C(C)C1)Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.92163 |
