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Fumaric acid, pentafluorobenzyl 4-chloro-3-methylphenyl ester

View entire compound with spectra: 1 NMR

Fumaric acid, pentafluorobenzyl 4-chloro-3-methylphenyl ester
SpectraBase Compound ID AN8uVbzDOkQ
InChI InChI=1S/C18H10ClF5O4/c1-8-6-9(2-3-11(8)19)28-13(26)5-4-12(25)27-7-10-14(20)16(22)18(24)17(23)15(10)21/h2-6H,7H2,1H3/b5-4+
InChIKey KYJINWZVQHDSRM-SNAWJCMRSA-N
Mol Weight 420.72 g/mol
Molecular Formula C18H10ClF5O4
Exact Mass 420.018777 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7zIOATylOVN
Name Fumaric acid, pentafluorobenzyl 4-chloro-3-methylphenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 420.018777313 u
Formula C18H10ClF5O4
InChI InChI=1S/C18H10ClF5O4/c1-8-6-9(2-3-11(8)19)28-13(26)5-4-12(25)27-7-10-14(20)16(22)18(24)17(23)15(10)21/h2-6H,7H2,1H3/b5-4+
InChIKey KYJINWZVQHDSRM-SNAWJCMRSA-N
Molecular Weight 420.719 g/mol
SMILES C(\C=C\C(OC1=CC(C)=C(C=C1)Cl)=O)(OCC1=C(C(=C(C(=C1F)F)F)F)F)=O