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Isophthalic acid, isobutyl 2,4,6-trichlorophenyl ester

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Isophthalic acid, isobutyl 2,4,6-trichlorophenyl ester
SpectraBase Compound ID N9XvulQeRB
InChI InChI=1S/C18H15Cl3O4/c1-10(2)9-24-17(22)11-4-3-5-12(6-11)18(23)25-16-14(20)7-13(19)8-15(16)21/h3-8,10H,9H2,1-2H3
InChIKey MWYBZEYXTKZBEQ-UHFFFAOYSA-N
Mol Weight 401.67 g/mol
Molecular Formula C18H15Cl3O4
Exact Mass 400.003592 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HrVsbMYyCAu
Name Isophthalic acid, isobutyl 2,4,6-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 400.003592059 u
Formula C18H15Cl3O4
InChI InChI=1S/C18H15Cl3O4/c1-10(2)9-24-17(22)11-4-3-5-12(6-11)18(23)25-16-14(20)7-13(19)8-15(16)21/h3-8,10H,9H2,1-2H3
InChIKey MWYBZEYXTKZBEQ-UHFFFAOYSA-N
Molecular Weight 401.673 g/mol
SMILES CC(C)COC(=O)C=1C=C(C(OC2=C(C=C(Cl)C=C2Cl)Cl)=O)C=CC1