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4-Fluorobenzyl mercaptan, S-heptafluorobutyryl-

View entire compound with spectra: 1 FTIR

4-Fluorobenzyl mercaptan, S-heptafluorobutyryl-
SpectraBase Compound ID 6q2wirbz9Ff
InChI InChI=1S/C11H6F8OS/c12-7-3-1-6(2-4-7)5-21-8(20)9(13,14)10(15,16)11(17,18)19/h1-4H,5H2
InChIKey ABUMKCFYZSIJCO-UHFFFAOYSA-N
Mol Weight 338.22 g/mol
Molecular Formula C11H6F8OS
Exact Mass 338.001161 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 5rbep9JA1Pt
Name 4-Fluorobenzyl mercaptan, S-heptafluorobutyryl-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 338.001161290 u
Formula C11H6F8OS
InChI InChI=1S/C11H6F8OS/c12-7-3-1-6(2-4-7)5-21-8(20)9(13,14)10(15,16)11(17,18)19/h1-4H,5H2
InChIKey ABUMKCFYZSIJCO-UHFFFAOYSA-N
Molecular Weight 338.215 g/mol
SMILES C1(F)=CC=C(C=C1)CSC(=O)C(C(C(F)(F)F)(F)F)(F)F
Spectrum/Structure Validation Score (Vapor Phase IR) 0.96035