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

View entire compound with spectra: 1 NMR

Isophthalic acid, heptyl 2,4,5-trichlorophenyl ester
SpectraBase Compound ID 4RkYmVfKOnK
InChI InChI=1S/C21H21Cl3O4/c1-2-3-4-5-6-10-27-20(25)14-8-7-9-15(11-14)21(26)28-19-13-17(23)16(22)12-18(19)24/h7-9,11-13H,2-6,10H2,1H3
InChIKey RQQCRUMVZZOTLQ-UHFFFAOYSA-N
Mol Weight 443.75 g/mol
Molecular Formula C21H21Cl3O4
Exact Mass 442.050542 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID J9ZBCkl5jcN
Name Isophthalic acid, heptyl 2,4,5-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 442.050542252 u
Formula C21H21Cl3O4
InChI InChI=1S/C21H21Cl3O4/c1-2-3-4-5-6-10-27-20(25)14-8-7-9-15(11-14)21(26)28-19-13-17(23)16(22)12-18(19)24/h7-9,11-13H,2-6,10H2,1H3
InChIKey RQQCRUMVZZOTLQ-UHFFFAOYSA-N
Molecular Weight 443.754 g/mol
SMILES C1(=CC=CC(=C1)C(=O)OCCCCCCC)C(OC1=C(C=C(C(=C1)Cl)Cl)Cl)=O