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

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Isophthalic acid, pentyl 2,3,5-trichlorophenyl ester
SpectraBase Compound ID 9cbifqy7djm
InChI InChI=1S/C19H17Cl3O4/c1-2-3-4-8-25-18(23)12-6-5-7-13(9-12)19(24)26-16-11-14(20)10-15(21)17(16)22/h5-7,9-11H,2-4,8H2,1H3
InChIKey RNGGSFNLFQLBGO-UHFFFAOYSA-N
Mol Weight 415.7 g/mol
Molecular Formula C19H17Cl3O4
Exact Mass 414.019242 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Hd6WoDK703i
Name Isophthalic acid, pentyl 2,3,5-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 414.019242123 u
Formula C19H17Cl3O4
InChI InChI=1S/C19H17Cl3O4/c1-2-3-4-8-25-18(23)12-6-5-7-13(9-12)19(24)26-16-11-14(20)10-15(21)17(16)22/h5-7,9-11H,2-4,8H2,1H3
InChIKey RNGGSFNLFQLBGO-UHFFFAOYSA-N
Molecular Weight 415.700 g/mol
SMILES C1(=CC=CC(=C1)C(=O)OCCCCC)C(OC1=C(C(=CC(=C1)Cl)Cl)Cl)=O