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Benzoic acid, 2-(trifluoroacetylthio)-, methyl ester

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Benzoic acid, 2-(trifluoroacetylthio)-, methyl ester
SpectraBase Compound ID BplkJhlh7QX
InChI InChI=1S/C10H7F3O3S/c1-16-8(14)6-4-2-3-5-7(6)17-9(15)10(11,12)13/h2-5H,1H3
InChIKey KZDAPZDUVLDWOO-UHFFFAOYSA-N
Mol Weight 264.22 g/mol
Molecular Formula C10H7F3O3S
Exact Mass 264.0068 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID KOGqFX8RdH2
Name Benzoic acid, 2-(trifluoroacetylthio)-, methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 264.006799745 u
Formula C10H7F3O3S
InChI InChI=1S/C10H7F3O3S/c1-16-8(14)6-4-2-3-5-7(6)17-9(15)10(11,12)13/h2-5H,1H3
InChIKey KZDAPZDUVLDWOO-UHFFFAOYSA-N
Molecular Weight 264.218 g/mol
SMILES C1(=CC=CC=C1C(=O)OC)SC(C(F)(F)F)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.861627