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Terephthalic acid, 4-bromophenyl butyl ester

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

Terephthalic acid, 4-bromophenyl butyl ester
SpectraBase Compound ID C4WtemT59ur
InChI InChI=1S/C18H17BrO4/c1-2-3-12-22-17(20)13-4-6-14(7-5-13)18(21)23-16-10-8-15(19)9-11-16/h4-11H,2-3,12H2,1H3
InChIKey XDUSMYMLZIYLKB-UHFFFAOYSA-N
Mol Weight 377.23 g/mol
Molecular Formula C18H17BrO4
Exact Mass 376.031022 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID C3uHMFySELy
Name Terephthalic acid, 4-bromophenyl butyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 376.031022023 u
Formula C18H17BrO4
InChI InChI=1S/C18H17BrO4/c1-2-3-12-22-17(20)13-4-6-14(7-5-13)18(21)23-16-10-8-15(19)9-11-16/h4-11H,2-3,12H2,1H3
InChIKey XDUSMYMLZIYLKB-UHFFFAOYSA-N
Molecular Weight 377.234 g/mol
SMILES C1(=CC=C(C=C1)C(OCCCC)=O)C(OC1=CC=C(C=C1)Br)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.842755