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Isophthalic acid, 2,5-dichlorophenyl heptyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 2,5-dichlorophenyl heptyl ester
SpectraBase Compound ID KqS5yeD9YZe
InChI InChI=1S/C21H22Cl2O4/c1-2-3-4-5-6-12-26-20(24)15-8-7-9-16(13-15)21(25)27-19-14-17(22)10-11-18(19)23/h7-11,13-14H,2-6,12H2,1H3
InChIKey DHQFMYIBOMXKFN-UHFFFAOYSA-N
Mol Weight 409.31 g/mol
Molecular Formula C21H22Cl2O4
Exact Mass 408.089515 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7hlAuwmjTgb
Name Isophthalic acid, 2,5-dichlorophenyl heptyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 408.089514584 u
Formula C21H22Cl2O4
InChI InChI=1S/C21H22Cl2O4/c1-2-3-4-5-6-12-26-20(24)15-8-7-9-16(13-15)21(25)27-19-14-17(22)10-11-18(19)23/h7-11,13-14H,2-6,12H2,1H3
InChIKey DHQFMYIBOMXKFN-UHFFFAOYSA-N
Molecular Weight 409.309 g/mol
SMILES C1=C(C(=CC=C1Cl)Cl)OC(=O)C1=CC(C(OCCCCCCC)=O)=CC=C1