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Isophthalic acid, pentachlorophenyl propyl ester

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Isophthalic acid, pentachlorophenyl propyl ester
SpectraBase Compound ID GobCuntEGMk
InChI InChI=1S/C17H11Cl5O4/c1-2-6-25-16(23)8-4-3-5-9(7-8)17(24)26-15-13(21)11(19)10(18)12(20)14(15)22/h3-5,7H,2,6H2,1H3
InChIKey OAQGQSMDENMZRR-UHFFFAOYSA-N
Mol Weight 456.5 g/mol
Molecular Formula C17H11Cl5O4
Exact Mass 453.909997 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FKHKB2tWcKf
Name Isophthalic acid, pentachlorophenyl propyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 453.909997330 u
Formula C17H11Cl5O4
InChI InChI=1S/C17H11Cl5O4/c1-2-6-25-16(23)8-4-3-5-9(7-8)17(24)26-15-13(21)11(19)10(18)12(20)14(15)22/h3-5,7H,2,6H2,1H3
InChIKey OAQGQSMDENMZRR-UHFFFAOYSA-N
Molecular Weight 456.536 g/mol
SMILES C1(=CC=CC(=C1)C(=O)OCCC)C(OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)=O