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Isophthalic acid, nonyl 2,4,5-trichlorophenyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, nonyl 2,4,5-trichlorophenyl ester
SpectraBase Compound ID KTQLXhEBSV2
InChI InChI=1S/C23H25Cl3O4/c1-2-3-4-5-6-7-8-12-29-22(27)16-10-9-11-17(13-16)23(28)30-21-15-19(25)18(24)14-20(21)26/h9-11,13-15H,2-8,12H2,1H3
InChIKey WXQPGMBBBFACRI-UHFFFAOYSA-N
Mol Weight 471.81 g/mol
Molecular Formula C23H25Cl3O4
Exact Mass 470.081842 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EkXEh8BYNRs
Name Isophthalic acid, nonyl 2,4,5-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 470.081842381 u
Formula C23H25Cl3O4
InChI InChI=1S/C23H25Cl3O4/c1-2-3-4-5-6-7-8-12-29-22(27)16-10-9-11-17(13-16)23(28)30-21-15-19(25)18(24)14-20(21)26/h9-11,13-15H,2-8,12H2,1H3
InChIKey WXQPGMBBBFACRI-UHFFFAOYSA-N
Molecular Weight 471.808 g/mol
SMILES C1(=CC=CC(=C1)C(=O)OCCCCCCCCC)C(OC1=C(C=C(C(=C1)Cl)Cl)Cl)=O