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2-Bromo-4-iodo-1,3,5-trineopentyl-benzene

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

2-Bromo-4-iodo-1,3,5-trineopentyl-benzene
SpectraBase Compound ID 5NteA8vHquy
InChI InChI=1S/C21H34BrI/c1-19(2,3)11-14-10-15(12-20(4,5)6)18(23)16(17(14)22)13-21(7,8)9/h10H,11-13H2,1-9H3
InChIKey NRKBHOSZPCDHDX-UHFFFAOYSA-N
Mol Weight 493.3 g/mol
Molecular Formula C21H34BrI
Exact Mass 492.088859 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID ARDqYjvJmOC
Name Benzene, 2-bromo-1,3,5-tris(2,2-dimethylpropyl)-4-iodo-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 492.088859095 u
Formula C21H34BrI
InChI InChI=1S/C21H34BrI/c1-19(2,3)11-14-10-15(12-20(4,5)6)18(23)16(17(14)22)13-21(7,8)9/h10H,11-13H2,1-9H3
InChIKey NRKBHOSZPCDHDX-UHFFFAOYSA-N
Molecular Weight 493.311 g/mol
SMILES C(CC1=C(Br)C(CC(C)(C)C)=CC(=C1I)CC(C)(C)C)(C)(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.949317