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Isophthalic acid, butyl pentachlorophenyl ester

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Isophthalic acid, butyl pentachlorophenyl ester
SpectraBase Compound ID 6RfesFAGWex
InChI InChI=1S/C18H13Cl5O4/c1-2-3-7-26-17(24)9-5-4-6-10(8-9)18(25)27-16-14(22)12(20)11(19)13(21)15(16)23/h4-6,8H,2-3,7H2,1H3
InChIKey YHXRPAPWRHPVTM-UHFFFAOYSA-N
Mol Weight 470.6 g/mol
Molecular Formula C18H13Cl5O4
Exact Mass 467.925647 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1dNv67nPxpi
Name Isophthalic acid, butyl pentachlorophenyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 467.925647395 u
Formula C18H13Cl5O4
InChI InChI=1S/C18H13Cl5O4/c1-2-3-7-26-17(24)9-5-4-6-10(8-9)18(25)27-16-14(22)12(20)11(19)13(21)15(16)23/h4-6,8H,2-3,7H2,1H3
InChIKey YHXRPAPWRHPVTM-UHFFFAOYSA-N
Molecular Weight 470.563 g/mol
SMILES C1(=CC=CC(=C1)C(=O)OCCCC)C(OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)=O