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4-Bromobenzoic acid, pentadecyl ester

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

4-Bromobenzoic acid, pentadecyl ester
SpectraBase Compound ID 8DezJA40sL5
InChI InChI=1S/C22H35BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-25-22(24)20-15-17-21(23)18-16-20/h15-18H,2-14,19H2,1H3
InChIKey VTJFIRRFLFTXHM-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 IpfNp1qlUam
Name 4-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/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-25-22(24)20-15-17-21(23)18-16-20/h15-18H,2-14,19H2,1H3
InChIKey VTJFIRRFLFTXHM-UHFFFAOYSA-N
Molecular Weight 411.424 g/mol
SMILES C1=CC(C(OCCCCCCCCCCCCCCC)=O)=CC=C1Br
Spectrum/Structure Validation Score (Vapor Phase IR) 0.920113