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Terephthalic acid, 2-bromo-4-fluorophenyl isobutyl ester

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Terephthalic acid, 2-bromo-4-fluorophenyl isobutyl ester
SpectraBase Compound ID KQ87oRV33Bu
InChI InChI=1S/C18H16BrFO4/c1-11(2)10-23-17(21)12-3-5-13(6-4-12)18(22)24-16-8-7-14(20)9-15(16)19/h3-9,11H,10H2,1-2H3
InChIKey RHWLAGSUJMBVMC-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 C7aKDBsSRMv
Name Terephthalic acid, 2-bromo-4-fluorophenyl isobutyl 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/c1-11(2)10-23-17(21)12-3-5-13(6-4-12)18(22)24-16-8-7-14(20)9-15(16)19/h3-9,11H,10H2,1-2H3
InChIKey RHWLAGSUJMBVMC-UHFFFAOYSA-N
Molecular Weight 395.224 g/mol
SMILES C1(=CC=C(C=C1)C(OCC(C)C)=O)C(OC1=CC=C(C=C1Br)F)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.868529