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3-Fluoro-4-trifluoromethylbenzoic acid, 4-cyanophenyl ester

View entire compound with spectra: 1 FTIR

3-Fluoro-4-trifluoromethylbenzoic acid, 4-cyanophenyl ester
SpectraBase Compound ID 3EP0VGUohFT
InChI InChI=1S/C15H7F4NO2/c16-13-7-10(3-6-12(13)15(17,18)19)14(21)22-11-4-1-9(8-20)2-5-11/h1-7H
InChIKey VYNHUXCJIDEODH-UHFFFAOYSA-N
Mol Weight 309.22 g/mol
Molecular Formula C15H7F4NO2
Exact Mass 309.041291 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 3ZmfBzmnFZS
Name 3-Fluoro-4-trifluoromethylbenzoic acid, 4-cyanophenyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 309.041291119 u
Formula C15H7F4NO2
InChI InChI=1S/C15H7F4NO2/c16-13-7-10(3-6-12(13)15(17,18)19)14(21)22-11-4-1-9(8-20)2-5-11/h1-7H
InChIKey VYNHUXCJIDEODH-UHFFFAOYSA-N
Molecular Weight 309.220 g/mol
SMILES C1=C(C=CC(=C1F)C(F)(F)F)C(=O)OC1=CC=C(C#N)C=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.849899