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4-Bromobenzylmercaptan, S-heptafluorobutyryl-

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4-Bromobenzylmercaptan, S-heptafluorobutyryl-
SpectraBase Compound ID 9gmVjV0uMnA
InChI InChI=1S/C11H6BrF7OS/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 TUWFLQMPLLJZSQ-UHFFFAOYSA-N
Mol Weight 399.12 g/mol
Molecular Formula C11H6BrF7OS
Exact Mass 397.921096 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Gepn0GKODOV
Name 4-Bromobenzylmercaptan, S-heptafluorobutyryl-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 397.921096127 u
Formula C11H6BrF7OS
InChI InChI=1S/C11H6BrF7OS/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 TUWFLQMPLLJZSQ-UHFFFAOYSA-N
Molecular Weight 399.121 g/mol
SMILES C(SC(=O)C(C(C(F)(F)F)(F)F)(F)F)C1=CC=C(C=C1)Br
Spectrum/Structure Validation Score (Vapor Phase IR) 0.946288