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Isophthalic acid, di(4-chloro-2-methylphenyl) ester
SpectraBase Compound ID FJEGXrzuYad
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
Mol Weight 415.27 g/mol
Molecular Formula C22H16Cl2O4
Exact Mass 414.042564 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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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