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lonazolac or 3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-acetic acid 1,1-di(trifluoromethyl)methyl ester

View entire compound with spectra: 1 NMR, and 1 MS (GC)

lonazolac or 3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-acetic acid 1,1-di(trifluoromethyl)methyl ester
SpectraBase Compound ID 9Hx8II0RAe7
InChI InChI=1S/C20H13ClF6N2O2/c21-14-8-6-12(7-9-14)17-13(11-29(28-17)15-4-2-1-3-5-15)10-16(30)31-18(19(22,23)24)20(25,26)27/h1-9,11,18H,10H2
InChIKey KTFAFQSBDWABAY-UHFFFAOYSA-N
Mol Weight 462.78 g/mol
Molecular Formula C20H13ClF6N2O2
Exact Mass 462.056974 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IILDmcipLVh
Name Lonazolac or 3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-acetic acid 1,1-di(trifluoromethyl)methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 462.056974343 u
Formula C20H13ClF6N2O2
InChI InChI=1S/C20H13ClF6N2O2/c21-14-8-6-12(7-9-14)17-13(11-29(28-17)15-4-2-1-3-5-15)10-16(30)31-18(19(22,23)24)20(25,26)27/h1-9,11,18H,10H2
InChIKey KTFAFQSBDWABAY-UHFFFAOYSA-N
Molecular Weight 462.779 g/mol
SMILES C=1N(N=C(C1CC(OC(C(F)(F)F)C(F)(F)F)=O)C1=CC=C(C=C1)Cl)C1=CC=CC=C1