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Benzoic acid, 4-iodo-, (4-bromobenzoyl)methyl ester

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

Benzoic acid, 4-iodo-, (4-bromobenzoyl)methyl ester
SpectraBase Compound ID HZ2VxPHG6ql
InChI InChI=1S/C15H10BrIO3/c16-12-5-1-10(2-6-12)14(18)9-20-15(19)11-3-7-13(17)8-4-11/h1-8H,9H2
InChIKey LUNPIDCEVBBUDJ-UHFFFAOYSA-N
Mol Weight 445.05 g/mol
Molecular Formula C15H10BrIO3
Exact Mass 443.885802 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID G3nepsXa42v
Name Benzoic acid, 4-iodo-, (4-bromobenzoyl)methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 443.885802179 u
Formula C15H10BrIO3
InChI InChI=1S/C15H10BrIO3/c16-12-5-1-10(2-6-12)14(18)9-20-15(19)11-3-7-13(17)8-4-11/h1-8H,9H2
InChIKey LUNPIDCEVBBUDJ-UHFFFAOYSA-N
Molecular Weight 445.050 g/mol
SMILES C(OCC(C1=CC=C(C=C1)Br)=O)(C1=CC=C(C=C1)I)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.918473