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Isophthalic acid, 2,5-dichlorophenyl octyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 2,5-dichlorophenyl octyl ester
SpectraBase Compound ID FkG7K1cQJEW
InChI InChI=1S/C22H24Cl2O4/c1-2-3-4-5-6-7-13-27-21(25)16-9-8-10-17(14-16)22(26)28-20-15-18(23)11-12-19(20)24/h8-12,14-15H,2-7,13H2,1H3
InChIKey IARPLLCBKIMWIZ-UHFFFAOYSA-N
Mol Weight 423.34 g/mol
Molecular Formula C22H24Cl2O4
Exact Mass 422.105165 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 99fHVtSeurg
Name Isophthalic acid, 2,5-dichlorophenyl octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 422.105164649 u
Formula C22H24Cl2O4
InChI InChI=1S/C22H24Cl2O4/c1-2-3-4-5-6-7-13-27-21(25)16-9-8-10-17(14-16)22(26)28-20-15-18(23)11-12-19(20)24/h8-12,14-15H,2-7,13H2,1H3
InChIKey IARPLLCBKIMWIZ-UHFFFAOYSA-N
Molecular Weight 423.336 g/mol
SMILES C1=C(C(=CC=C1Cl)Cl)OC(=O)C1=CC(C(OCCCCCCCC)=O)=CC=C1