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3-Trifluoromethylbenzoic acid, 3-methylphenyl ester

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

3-Trifluoromethylbenzoic acid, 3-methylphenyl ester
SpectraBase Compound ID CP6tdRwIQx7
InChI InChI=1S/C15H11F3O2/c1-10-4-2-7-13(8-10)20-14(19)11-5-3-6-12(9-11)15(16,17)18/h2-9H,1H3
InChIKey RLXDEQCMJWEQDP-UHFFFAOYSA-N
Mol Weight 280.25 g/mol
Molecular Formula C15H11F3O2
Exact Mass 280.071114 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4bwlvXXMgwp
Name 3-Trifluoromethylbenzoic acid, 3-methylphenyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 280.071114081 u
Formula C15H11F3O2
InChI InChI=1S/C15H11F3O2/c1-10-4-2-7-13(8-10)20-14(19)11-5-3-6-12(9-11)15(16,17)18/h2-9H,1H3
InChIKey RLXDEQCMJWEQDP-UHFFFAOYSA-N
Molecular Weight 280.246 g/mol
SMILES C1(=CC=CC(=C1)C(OC1=CC(C)=CC=C1)=O)C(F)(F)F
Spectrum/Structure Validation Score (Vapor Phase IR) 0.889492