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Terephthalic acid, 3,4-dichlorophenyl propyl ester

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Terephthalic acid, 3,4-dichlorophenyl propyl ester
SpectraBase Compound ID 9zl44M01Goz
InChI InChI=1S/C17H14Cl2O4/c1-2-9-22-16(20)11-3-5-12(6-4-11)17(21)23-13-7-8-14(18)15(19)10-13/h3-8,10H,2,9H2,1H3
InChIKey YOLKXUAHTGJVNT-UHFFFAOYSA-N
Mol Weight 353.2 g/mol
Molecular Formula C17H14Cl2O4
Exact Mass 352.026914 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 7ZJv4WVlwWW
Name Terephthalic acid, 3,4-dichlorophenyl propyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 352.026914327 u
Formula C17H14Cl2O4
InChI InChI=1S/C17H14Cl2O4/c1-2-9-22-16(20)11-3-5-12(6-4-11)17(21)23-13-7-8-14(18)15(19)10-13/h3-8,10H,2,9H2,1H3
InChIKey YOLKXUAHTGJVNT-UHFFFAOYSA-N
Molecular Weight 353.201 g/mol
SMILES C1(=CC=C(C=C1)C(=O)OCCC)C(OC1=CC=C(C(=C1)Cl)Cl)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.802927