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

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Isophthalic acid, propyl 2,3,5-trichlorophenyl ester
SpectraBase Compound ID GPWG8AnuzVw
InChI InChI=1S/C17H13Cl3O4/c1-2-6-23-16(21)10-4-3-5-11(7-10)17(22)24-14-9-12(18)8-13(19)15(14)20/h3-5,7-9H,2,6H2,1H3
InChIKey MZJAONDRHYRYLM-UHFFFAOYSA-N
Mol Weight 387.65 g/mol
Molecular Formula C17H13Cl3O4
Exact Mass 385.987942 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5vpQPPHro0B
Name Isophthalic acid, propyl 2,3,5-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 385.987941995 u
Formula C17H13Cl3O4
InChI InChI=1S/C17H13Cl3O4/c1-2-6-23-16(21)10-4-3-5-11(7-10)17(22)24-14-9-12(18)8-13(19)15(14)20/h3-5,7-9H,2,6H2,1H3
InChIKey MZJAONDRHYRYLM-UHFFFAOYSA-N
Molecular Weight 387.646 g/mol
SMILES C1(=CC=CC(=C1)C(=O)OCCC)C(OC1=C(C(=CC(=C1)Cl)Cl)Cl)=O