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1-Bromo-4-(p-tolylethynyl)-2-(trifluoromethyl)benzene

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

1-Bromo-4-(p-tolylethynyl)-2-(trifluoromethyl)benzene
SpectraBase Compound ID 56sILHO8Nd0
InChI InChI=1S/C16H10BrF3/c1-11-2-4-12(5-3-11)6-7-13-8-9-15(17)14(10-13)16(18,19)20/h2-5,8-10H,1H3
InChIKey IYRSIGXEHBLCJQ-UHFFFAOYSA-N
Mol Weight 339.16 g/mol
Molecular Formula C16H10BrF3
Exact Mass 337.991798 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 9kASbGCpgaH
Name 1-Bromo-4-(p-tolylethynyl)-2-(trifluoromethyl)benzene
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 337.991797811 u
Formula C16H10BrF3
InChI InChI=1S/C16H10BrF3/c1-11-2-4-12(5-3-11)6-7-13-8-9-15(17)14(10-13)16(18,19)20/h2-5,8-10H,1H3
InChIKey IYRSIGXEHBLCJQ-UHFFFAOYSA-N
Molecular Weight 339.155 g/mol
SMILES C1(C(F)(F)F)=C(C=CC(C#CC2=CC=C(C=C2)C)=C1)Br
Spectrum/Structure Validation Score (Vapor Phase IR) 0.805752