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4-Bromobenzoic acid, octyl ester

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4-Bromobenzoic acid, octyl ester
SpectraBase Compound ID HpzLpleU3Lo
InChI InChI=1S/C15H21BrO2/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11H,2-7,12H2,1H3
InChIKey JMZKKFISEYFTNA-UHFFFAOYSA-N
Mol Weight 313.24 g/mol
Molecular Formula C15H21BrO2
Exact Mass 312.072493 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2KLatlULfam
Name 4-Bromobenzoic acid, octyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 312.072492914 u
Formula C15H21BrO2
InChI InChI=1S/C15H21BrO2/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11H,2-7,12H2,1H3
InChIKey JMZKKFISEYFTNA-UHFFFAOYSA-N
Molecular Weight 313.235 g/mol
SMILES C1=CC(C(OCCCCCCCC)=O)=CC=C1Br
Spectrum/Structure Validation Score (Vapor Phase IR) 0.922082