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3-Iodo-4-methoxybenzyl alcohol, heptafluorobutyrate

View entire compound with spectra: 1 FTIR

3-Iodo-4-methoxybenzyl alcohol, heptafluorobutyrate
SpectraBase Compound ID 3XgKmBZoHDq
InChI InChI=1S/C12H8F7IO3/c1-22-8-3-2-6(4-7(8)20)5-23-9(21)10(13,14)11(15,16)12(17,18)19/h2-4H,5H2,1H3
InChIKey BZOUSYDFNXKRSI-UHFFFAOYSA-N
Mol Weight 460.09 g/mol
Molecular Formula C12H8F7IO3
Exact Mass 459.940636 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID JoMBKz8jfLW
Name 3-Iodo-4-methoxybenzyl alcohol, heptafluorobutyrate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 459.940636256 u
Formula C12H8F7IO3
InChI InChI=1S/C12H8F7IO3/c1-22-8-3-2-6(4-7(8)20)5-23-9(21)10(13,14)11(15,16)12(17,18)19/h2-4H,5H2,1H3
InChIKey BZOUSYDFNXKRSI-UHFFFAOYSA-N
Molecular Weight 460.086 g/mol
SMILES C1=C(C(=CC=C1COC(=O)C(C(C(F)(F)F)(F)F)(F)F)OC)I
Spectrum/Structure Validation Score (Vapor Phase IR) 0.896484