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4-Bromobenzoic acid, 6-chlorohexyl ester

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4-Bromobenzoic acid, 6-chlorohexyl ester
SpectraBase Compound ID 4136MBrlVuV
InChI InChI=1S/C13H16BrClO2/c14-12-7-5-11(6-8-12)13(16)17-10-4-2-1-3-9-15/h5-8H,1-4,9-10H2
InChIKey YXGVFZUAEKBRCS-UHFFFAOYSA-N
Mol Weight 319.63 g/mol
Molecular Formula C13H16BrClO2
Exact Mass 318.00222 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 1ogyGSud6DS
Name 4-Bromobenzoic acid, 6-chlorohexyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 318.002220453 u
Formula C13H16BrClO2
InChI InChI=1S/C13H16BrClO2/c14-12-7-5-11(6-8-12)13(16)17-10-4-2-1-3-9-15/h5-8H,1-4,9-10H2
InChIKey YXGVFZUAEKBRCS-UHFFFAOYSA-N
Molecular Weight 319.626 g/mol
SMILES C1=C(C=CC(=C1)C(=O)OCCCCCCCl)Br
Spectrum/Structure Validation Score (Vapor Phase IR) 0.824518