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Isophthalic acid, hexyl 2,3,5-trichlorophenyl ester

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Isophthalic acid, hexyl 2,3,5-trichlorophenyl ester
SpectraBase Compound ID 605ZSilm4Wt
InChI InChI=1S/C20H19Cl3O4/c1-2-3-4-5-9-26-19(24)13-7-6-8-14(10-13)20(25)27-17-12-15(21)11-16(22)18(17)23/h6-8,10-12H,2-5,9H2,1H3
InChIKey RPLPAPLQJHADGI-UHFFFAOYSA-N
Mol Weight 429.73 g/mol
Molecular Formula C20H19Cl3O4
Exact Mass 428.034892 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FhaEicJbTeq
Name Isophthalic acid, hexyl 2,3,5-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 428.034892188 u
Formula C20H19Cl3O4
InChI InChI=1S/C20H19Cl3O4/c1-2-3-4-5-9-26-19(24)13-7-6-8-14(10-13)20(25)27-17-12-15(21)11-16(22)18(17)23/h6-8,10-12H,2-5,9H2,1H3
InChIKey RPLPAPLQJHADGI-UHFFFAOYSA-N
Molecular Weight 429.727 g/mol
SMILES C1(=CC=CC(=C1)C(=O)OCCCCCC)C(OC1=C(C(=CC(=C1)Cl)Cl)Cl)=O