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4-Carbethoxyhexafluorobutyric acid, phenyl ester

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

4-Carbethoxyhexafluorobutyric acid, phenyl ester
SpectraBase Compound ID I6JgWR07uHa
InChI InChI=1S/C13H10F6O4/c1-2-22-9(20)11(14,15)13(18,19)12(16,17)10(21)23-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKey RKERAWUFAAFHCU-UHFFFAOYSA-N
Mol Weight 344.21 g/mol
Molecular Formula C13H10F6O4
Exact Mass 344.048328 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID DSQEKjgzUrn
Name 4-Carbethoxyhexafluorobutyric acid, phenyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 344.048327776 u
Formula C13H10F6O4
InChI InChI=1S/C13H10F6O4/c1-2-22-9(20)11(14,15)13(18,19)12(16,17)10(21)23-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKey RKERAWUFAAFHCU-UHFFFAOYSA-N
Molecular Weight 344.209 g/mol
SMILES C1=CC=C(C=C1)OC(C(C(C(C(OCC)=O)(F)F)(F)F)(F)F)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.924332