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4-Chloro-3-methylphenol, heptafluorobutyrate

View entire compound with spectra: 1 FTIR

4-Chloro-3-methylphenol, heptafluorobutyrate
SpectraBase Compound ID DE5iIL0mO6
InChI InChI=1S/C11H6ClF7O2/c1-5-4-6(2-3-7(5)12)21-8(20)9(13,14)10(15,16)11(17,18)19/h2-4H,1H3
InChIKey HFDDOBJNRQMZMD-UHFFFAOYSA-N
Mol Weight 338.61 g/mol
Molecular Formula C11H6ClF7O2
Exact Mass 337.994454 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2v8UZoX3vdm
Name 4-Chloro-3-methylphenol, heptafluorobutyrate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 337.994454272 u
Formula C11H6ClF7O2
InChI InChI=1S/C11H6ClF7O2/c1-5-4-6(2-3-7(5)12)21-8(20)9(13,14)10(15,16)11(17,18)19/h2-4H,1H3
InChIKey HFDDOBJNRQMZMD-UHFFFAOYSA-N
Molecular Weight 338.609 g/mol
SMILES C1=C(C(=CC=C1OC(=O)C(C(C(F)(F)F)(F)F)(F)F)Cl)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.954305