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Terephthalic acid, butyl 3,4-difluorobenzyl ester

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

Terephthalic acid, butyl 3,4-difluorobenzyl ester
SpectraBase Compound ID 9QwwNz6crrs
InChI InChI=1S/C19H18F2O4/c1-2-3-10-24-18(22)14-5-7-15(8-6-14)19(23)25-12-13-4-9-16(20)17(21)11-13/h4-9,11H,2-3,10,12H2,1H3
InChIKey KKMLTIQRXMUOBI-UHFFFAOYSA-N
Mol Weight 348.35 g/mol
Molecular Formula C19H18F2O4
Exact Mass 348.117315 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID LfSwQjnsWbF
Name Terephthalic acid, butyl 3,4-difluorobenzyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 348.117315382 u
Formula C19H18F2O4
InChI InChI=1S/C19H18F2O4/c1-2-3-10-24-18(22)14-5-7-15(8-6-14)19(23)25-12-13-4-9-16(20)17(21)11-13/h4-9,11H,2-3,10,12H2,1H3
InChIKey KKMLTIQRXMUOBI-UHFFFAOYSA-N
Molecular Weight 348.346 g/mol
SMILES C1=CC(=CC=C1C(OCC1=CC=C(C(=C1)F)F)=O)C(OCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.834893