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4-Chloro-2-methylbenzyl alcohol, heptafluorobutyrate

View entire compound with spectra: 1 FTIR

4-Chloro-2-methylbenzyl alcohol, heptafluorobutyrate
SpectraBase Compound ID 7NjyadECWiv
InChI InChI=1S/C12H8ClF7O2/c1-6-4-8(13)3-2-7(6)5-22-9(21)10(14,15)11(16,17)12(18,19)20/h2-4H,5H2,1H3
InChIKey JDGNRSDRHUQGFI-UHFFFAOYSA-N
Mol Weight 352.64 g/mol
Molecular Formula C12H8ClF7O2
Exact Mass 352.010104 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID jbCDjowQiT
Name 4-Chloro-2-methylbenzyl alcohol, heptafluorobutyrate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 352.010104337 u
Formula C12H8ClF7O2
InChI InChI=1S/C12H8ClF7O2/c1-6-4-8(13)3-2-7(6)5-22-9(21)10(14,15)11(16,17)12(18,19)20/h2-4H,5H2,1H3
InChIKey JDGNRSDRHUQGFI-UHFFFAOYSA-N
Molecular Weight 352.636 g/mol
SMILES C1(=CC(=CC=C1COC(=O)C(C(C(F)(F)F)(F)F)(F)F)Cl)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.860134