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2-Chlorobenzenemethanethiol, S-heptafluorobutyryl-

View entire compound with spectra: 1 FTIR

2-Chlorobenzenemethanethiol, S-heptafluorobutyryl-
SpectraBase Compound ID 4OizVJWrWnO
InChI InChI=1S/C11H6ClF7OS/c12-7-4-2-1-3-6(7)5-21-8(20)9(13,14)10(15,16)11(17,18)19/h1-4H,5H2
InChIKey DHAXPXWFWURCPM-UHFFFAOYSA-N
Mol Weight 354.67 g/mol
Molecular Formula C11H6ClF7OS
Exact Mass 353.971611 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 5xDWDCELqOo
Name 2-Chlorobenzenemethanethiol, S-heptafluorobutyryl-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 353.971610827 u
Formula C11H6ClF7OS
InChI InChI=1S/C11H6ClF7OS/c12-7-4-2-1-3-6(7)5-21-8(20)9(13,14)10(15,16)11(17,18)19/h1-4H,5H2
InChIKey DHAXPXWFWURCPM-UHFFFAOYSA-N
Molecular Weight 354.670 g/mol
SMILES C(SC(=O)C(C(C(F)(F)F)(F)F)(F)F)C1=C(C=CC=C1)Cl
Spectrum/Structure Validation Score (Vapor Phase IR) 0.959425