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2-Bromobenzoic acid, pentadecyl ester

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

2-Bromobenzoic acid, pentadecyl ester
SpectraBase Compound ID 1hYUP2z2qJe
InChI InChI=1S/C22H35BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-25-22(24)20-17-14-15-18-21(20)23/h14-15,17-18H,2-13,16,19H2,1H3
InChIKey YBKLTXSEZYSIEH-UHFFFAOYSA-N
Mol Weight 411.4 g/mol
Molecular Formula C22H35BrO2
Exact Mass 410.182043 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID BllR9zc826g
Name 2-Bromobenzoic acid, pentadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 410.182043365 u
Formula C22H35BrO2
InChI InChI=1S/C22H35BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-25-22(24)20-17-14-15-18-21(20)23/h14-15,17-18H,2-13,16,19H2,1H3
InChIKey YBKLTXSEZYSIEH-UHFFFAOYSA-N
Molecular Weight 411.424 g/mol
SMILES C1=CC(C(OCCCCCCCCCCCCCCC)=O)=C(C=C1)Br
Spectrum/Structure Validation Score (Vapor Phase IR) 0.904894