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4-Bromobenzoic acid, undecyl ester

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

4-Bromobenzoic acid, undecyl ester
SpectraBase Compound ID LCbXVAoVUzK
InChI InChI=1S/C18H27BrO2/c1-2-3-4-5-6-7-8-9-10-15-21-18(20)16-11-13-17(19)14-12-16/h11-14H,2-10,15H2,1H3
InChIKey NKFCOUQGADHZKN-UHFFFAOYSA-N
Mol Weight 355.32 g/mol
Molecular Formula C18H27BrO2
Exact Mass 354.119443 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID GtlVbB7VU8L
Name 4-Bromobenzoic acid, undecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 354.119443107 u
Formula C18H27BrO2
InChI InChI=1S/C18H27BrO2/c1-2-3-4-5-6-7-8-9-10-15-21-18(20)16-11-13-17(19)14-12-16/h11-14H,2-10,15H2,1H3
InChIKey NKFCOUQGADHZKN-UHFFFAOYSA-N
Molecular Weight 355.316 g/mol
SMILES C(CCCCCCCCCC)OC(=O)C1=CC=C(C=C1)Br
Spectrum/Structure Validation Score (Vapor Phase IR) 0.928844