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

View entire compound with spectra: 1 NMR

Isophthalic acid, heptyl 2,4,6-trichlorophenyl ester
SpectraBase Compound ID EdXx4mq2Pv9
InChI InChI=1S/C21H21Cl3O4/c1-2-3-4-5-6-10-27-20(25)14-8-7-9-15(11-14)21(26)28-19-17(23)12-16(22)13-18(19)24/h7-9,11-13H,2-6,10H2,1H3
InChIKey NCMAMLIQDGCWLP-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 4s19rgFxEB5
Name Isophthalic acid, heptyl 2,4,6-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)28-19-17(23)12-16(22)13-18(19)24/h7-9,11-13H,2-6,10H2,1H3
InChIKey NCMAMLIQDGCWLP-UHFFFAOYSA-N
Molecular Weight 443.754 g/mol
SMILES CCCCCCCOC(C=1C=C(C(OC2=C(C=C(Cl)C=C2Cl)Cl)=O)C=CC1)=O