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

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Isophthalic acid, isobutyl 2,3,5-trichlorophenyl ester
SpectraBase Compound ID HywvfWQo6QH
InChI InChI=1S/C18H15Cl3O4/c1-10(2)9-24-17(22)11-4-3-5-12(6-11)18(23)25-15-8-13(19)7-14(20)16(15)21/h3-8,10H,9H2,1-2H3
InChIKey JPHAYAMXWGYBEV-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 IQbzhKaB6Zl
Name Isophthalic acid, isobutyl 2,3,5-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)25-15-8-13(19)7-14(20)16(15)21/h3-8,10H,9H2,1-2H3
InChIKey JPHAYAMXWGYBEV-UHFFFAOYSA-N
Molecular Weight 401.673 g/mol
SMILES C1(=CC=CC(=C1)C(=O)OCC(C)C)C(OC1=C(C(=CC(=C1)Cl)Cl)Cl)=O