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

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

Isophthalic acid, 2-bromo-4-fluorophenyl propyl ester
SpectraBase Compound ID Fi32asLuYFI
InChI InChI=1S/C17H14BrFO4/c1-2-8-22-16(20)11-4-3-5-12(9-11)17(21)23-15-7-6-13(19)10-14(15)18/h3-7,9-10H,2,8H2,1H3
InChIKey CDIHJJIXEQBVML-UHFFFAOYSA-N
Mol Weight 381.2 g/mol
Molecular Formula C17H14BrFO4
Exact Mass 380.00595 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID mw4R66Up4V
Name Isophthalic acid, 2-bromo-4-fluorophenyl propyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 380.005950090 u
Formula C17H14BrFO4
InChI InChI=1S/C17H14BrFO4/c1-2-8-22-16(20)11-4-3-5-12(9-11)17(21)23-15-7-6-13(19)10-14(15)18/h3-7,9-10H,2,8H2,1H3
InChIKey CDIHJJIXEQBVML-UHFFFAOYSA-N
Molecular Weight 381.197 g/mol
SMILES C1=C(C=CC=C1C(OC1=C(C=C(C=C1)F)Br)=O)C(OCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.864243