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Fumaric acid, 4-bromobenzyl ethyl ester

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

Fumaric acid, 4-bromobenzyl ethyl ester
SpectraBase Compound ID J1vZPJjs9pf
InChI InChI=1S/C13H13BrO4/c1-2-17-12(15)7-8-13(16)18-9-10-3-5-11(14)6-4-10/h3-8H,2,9H2,1H3/b8-7+
InChIKey SQPYYYRUDYNOGU-BQYQJAHWSA-N
Mol Weight 313.15 g/mol
Molecular Formula C13H13BrO4
Exact Mass 311.999722 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 5P0yA9RwnOz
Name Fumaric acid, 4-bromobenzyl ethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 311.999721895 u
Formula C13H13BrO4
InChI InChI=1S/C13H13BrO4/c1-2-17-12(15)7-8-13(16)18-9-10-3-5-11(14)6-4-10/h3-8H,2,9H2,1H3/b8-7+
InChIKey SQPYYYRUDYNOGU-BQYQJAHWSA-N
Molecular Weight 313.147 g/mol
SMILES CCOC(\C=C\C(OCC1=CC=C(C=C1)Br)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.836702