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2-Bromo-1,1-difluoro-1-methylthio-6-phenylhexane

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

2-Bromo-1,1-difluoro-1-methylthio-6-phenylhexane
SpectraBase Compound ID 4Xb8dWaOsoA
InChI InChI=1S/C13H17BrF2S/c1-17-13(15,16)12(14)10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3
InChIKey YFCWFAPYPMZUQX-UHFFFAOYSA-N
Mol Weight 323.24 g/mol
Molecular Formula C13H17BrF2S
Exact Mass 322.020241 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6LaOuCHocfS
Name 2-Bromo-1,1-difluoro-1-methylthio-6-phenylhexane
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 322.020241047 u
Formula C13H17BrF2S
InChI InChI=1S/C13H17BrF2S/c1-17-13(15,16)12(14)10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3
InChIKey YFCWFAPYPMZUQX-UHFFFAOYSA-N
Molecular Weight 323.240 g/mol
SMILES C(C(Br)CCCCC1=CC=CC=C1)(SC)(F)F
Spectrum/Structure Validation Score (Vapor Phase IR) 0.861691