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4-[2-(4-Tert-butylphenyl)ethynyl]-1-bromo-2-fluorobenzene

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

4-[2-(4-Tert-butylphenyl)ethynyl]-1-bromo-2-fluorobenzene
SpectraBase Compound ID 55h2Lck7JyN
InChI InChI=1S/C18H16BrF/c1-18(2,3)15-9-6-13(7-10-15)4-5-14-8-11-16(19)17(20)12-14/h6-12H,1-3H3
InChIKey SCVLNRRYAGCIBW-UHFFFAOYSA-N
Mol Weight 331.23 g/mol
Molecular Formula C18H16BrF
Exact Mass 330.041942 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID H3DvClP7ovm
Name 4-[2-(4-Tert-butylphenyl)ethynyl]-1-bromo-2-fluorobenzene
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 330.041941678 u
Formula C18H16BrF
InChI InChI=1S/C18H16BrF/c1-18(2,3)15-9-6-13(7-10-15)4-5-14-8-11-16(19)17(20)12-14/h6-12H,1-3H3
InChIKey SCVLNRRYAGCIBW-UHFFFAOYSA-N
Molecular Weight 331.228 g/mol
SMILES C(#CC=1C=CC(C(C)(C)C)=CC1)C1=CC(F)=C(C=C1)Br
Spectrum/Structure Validation Score (Vapor Phase IR) 0.85906