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3-Bromobenzoic acid, 2,2,2-trichloroethyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

3-Bromobenzoic acid, 2,2,2-trichloroethyl ester
SpectraBase Compound ID GPo4LEggmyI
InChI InChI=1S/C9H6BrCl3O2/c10-7-3-1-2-6(4-7)8(14)15-5-9(11,12)13/h1-4H,5H2
InChIKey RBKLYTYOGNRDII-UHFFFAOYSA-N
Mol Weight 332.41 g/mol
Molecular Formula C9H6BrCl3O2
Exact Mass 329.861676 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID IGbrW9t2bES
Name 3-Bromobenzoic acid, 2,2,2-trichloroethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 329.861675531 u
Formula C9H6BrCl3O2
InChI InChI=1S/C9H6BrCl3O2/c10-7-3-1-2-6(4-7)8(14)15-5-9(11,12)13/h1-4H,5H2
InChIKey RBKLYTYOGNRDII-UHFFFAOYSA-N
Molecular Weight 332.408 g/mol
SMILES C1=CC=C(C=C1C(=O)OCC(Cl)(Cl)Cl)Br
Spectrum/Structure Validation Score (Vapor Phase IR) 0.845436