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4-(2,2,2-Trichloroacetoxymethyl)benzyl trichloroacetate

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

4-(2,2,2-Trichloroacetoxymethyl)benzyl trichloroacetate
SpectraBase Compound ID IGcbFKBUMIq
InChI InChI=1S/C12H8Cl6O4/c13-11(14,15)9(19)21-5-7-1-2-8(4-3-7)6-22-10(20)12(16,17)18/h1-4H,5-6H2
InChIKey BDIOSQBWEGIJEL-UHFFFAOYSA-N
Mol Weight 428.9 g/mol
Molecular Formula C12H8Cl6O4
Exact Mass 425.855375 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID FXzNCVEfphP
Name 4-(2,2,2-Trichloroacetoxymethyl)benzyl trichloroacetate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 425.855374934 u
Formula C12H8Cl6O4
InChI InChI=1S/C12H8Cl6O4/c13-11(14,15)9(19)21-5-7-1-2-8(4-3-7)6-22-10(20)12(16,17)18/h1-4H,5-6H2
InChIKey BDIOSQBWEGIJEL-UHFFFAOYSA-N
Molecular Weight 428.910 g/mol
SMILES C1=CC(=CC=C1COC(C(Cl)(Cl)Cl)=O)COC(C(Cl)(Cl)Cl)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.960391