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Isophthalic acid, hexyl pentachlorophenyl ester

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Isophthalic acid, hexyl pentachlorophenyl ester
SpectraBase Compound ID ycpmAow4Tn
InChI InChI=1S/C20H17Cl5O4/c1-2-3-4-5-9-28-19(26)11-7-6-8-12(10-11)20(27)29-18-16(24)14(22)13(21)15(23)17(18)25/h6-8,10H,2-5,9H2,1H3
InChIKey REKFDACZCXFMAM-UHFFFAOYSA-N
Mol Weight 498.6 g/mol
Molecular Formula C20H17Cl5O4
Exact Mass 495.956948 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 616cuFTYGx8
Name Isophthalic acid, hexyl pentachlorophenyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 495.956947523 u
Formula C20H17Cl5O4
InChI InChI=1S/C20H17Cl5O4/c1-2-3-4-5-9-28-19(26)11-7-6-8-12(10-11)20(27)29-18-16(24)14(22)13(21)15(23)17(18)25/h6-8,10H,2-5,9H2,1H3
InChIKey REKFDACZCXFMAM-UHFFFAOYSA-N
Molecular Weight 498.617 g/mol
SMILES C1(=CC=CC(=C1)C(=O)OCCCCCC)C(OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)=O