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4-(Methylmercapto)phenol, heptafluorobutyrate

View entire compound with spectra: 1 FTIR

4-(Methylmercapto)phenol, heptafluorobutyrate
SpectraBase Compound ID 8AsqigK6be3
InChI InChI=1S/C11H7F7O2S/c1-21-7-4-2-6(3-5-7)20-8(19)9(12,13)10(14,15)11(16,17)18/h2-5H,1H3
InChIKey AFYUWVLSDHLJDG-UHFFFAOYSA-N
Mol Weight 336.22 g/mol
Molecular Formula C11H7F7O2S
Exact Mass 336.005498 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 45Yry9kr7uJ
Name 4-(Methylmercapto)phenol, heptafluorobutyrate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 336.005497778 u
Formula C11H7F7O2S
InChI InChI=1S/C11H7F7O2S/c1-21-7-4-2-6(3-5-7)20-8(19)9(12,13)10(14,15)11(16,17)18/h2-5H,1H3
InChIKey AFYUWVLSDHLJDG-UHFFFAOYSA-N
Molecular Weight 336.224 g/mol
SMILES C1=CC(=CC=C1OC(=O)C(C(C(F)(F)F)(F)F)(F)F)SC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.935158