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Terephthalic acid, propyl 2,2,2-trifluoroethyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Terephthalic acid, propyl 2,2,2-trifluoroethyl ester
SpectraBase Compound ID 251MJYtaf5
InChI InChI=1S/C13H13F3O4/c1-2-7-19-11(17)9-3-5-10(6-4-9)12(18)20-8-13(14,15)16/h3-6H,2,7-8H2,1H3
InChIKey RYGTWOAJGSSVDU-UHFFFAOYSA-N
Mol Weight 290.24 g/mol
Molecular Formula C13H13F3O4
Exact Mass 290.076593 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID AqjtSzvGcET
Name Terephthalic acid, propyl 2,2,2-trifluoroethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 290.076593384 u
Formula C13H13F3O4
InChI InChI=1S/C13H13F3O4/c1-2-7-19-11(17)9-3-5-10(6-4-9)12(18)20-8-13(14,15)16/h3-6H,2,7-8H2,1H3
InChIKey RYGTWOAJGSSVDU-UHFFFAOYSA-N
Molecular Weight 290.238 g/mol
SMILES C1=CC(=CC=C1C(OCC(F)(F)F)=O)C(OCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.906806