SpectraBase Spectrum ID |
HEAb3a85MJi |
Name |
Isophthalic acid, di(4-chloro-2-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(23)6-8-19(13)27-21(25)15-4-3-5-16(12-15)22(26)28-20-9-7-18(24)11-14(20)2/h3-12H,1-2H3 |
InChIKey |
QCYQUVZNAIGYQH-UHFFFAOYSA-N |
Molecular Weight |
415.272 g/mol |
SMILES |
C1(=CC(=CC=C1)C(OC=1C(C)=CC(=CC1)Cl)=O)C(OC1=C(C=C(C=C1)Cl)C)=O |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.877419 |