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Isophthalic acid, 2-bromo-4-fluorophenyl butyl ester

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

Isophthalic acid, 2-bromo-4-fluorophenyl butyl ester
SpectraBase Compound ID 4VoVPoE5yQG
InChI InChI=1S/C18H16BrFO4/c1-2-3-9-23-17(21)12-5-4-6-13(10-12)18(22)24-16-8-7-14(20)11-15(16)19/h4-8,10-11H,2-3,9H2,1H3
InChIKey YDGGZSUASKWDAJ-UHFFFAOYSA-N
Mol Weight 395.22 g/mol
Molecular Formula C18H16BrFO4
Exact Mass 394.0216 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4LxebAAzvWZ
Name Isophthalic acid, 2-bromo-4-fluorophenyl butyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 394.021600154 u
Formula C18H16BrFO4
InChI InChI=1S/C18H16BrFO4/c1-2-3-9-23-17(21)12-5-4-6-13(10-12)18(22)24-16-8-7-14(20)11-15(16)19/h4-8,10-11H,2-3,9H2,1H3
InChIKey YDGGZSUASKWDAJ-UHFFFAOYSA-N
Molecular Weight 395.224 g/mol
SMILES C1=CC(OC(C2=CC(=CC=C2)C(OCCCC)=O)=O)=C(C=C1F)Br
Spectrum/Structure Validation Score (Vapor Phase IR) 0.823639