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4-(2',3'-Dibromocyclohexyl)-3-acetoxy-[1]benzopyran-2-one

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

4-(2',3'-Dibromocyclohexyl)-3-acetoxy-[1]benzopyran-2-one
SpectraBase Compound ID AUor4I0BLhS
InChI InChI=1S/C17H16Br2O4/c1-9(20)22-16-14(11-6-4-7-12(18)15(11)19)10-5-2-3-8-13(10)23-17(16)21/h2-3,5,8,11-12,15H,4,6-7H2,1H3
InChIKey VNJBBTNCWFINHG-UHFFFAOYSA-N
Mol Weight 444.12 g/mol
Molecular Formula C17H16Br2O4
Exact Mass 441.941535 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 63pNTWsoGA6
Name 4-(2',3'-Dibromocyclohexyl)-3-acetoxy-[1]benzopyran-2-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 441.941534991 u
Formula C17H16Br2O4
InChI InChI=1S/C17H16Br2O4/c1-9(20)22-16-14(11-6-4-7-12(18)15(11)19)10-5-2-3-8-13(10)23-17(16)21/h2-3,5,8,11-12,15H,4,6-7H2,1H3
InChIKey VNJBBTNCWFINHG-UHFFFAOYSA-N
Molecular Weight 444.119 g/mol
SMILES C1(=C(C(=O)OC2=C1C=CC=C2)OC(=O)C)C1C(C(Br)CCC1)Br
Spectrum/Structure Validation Score (Vapor Phase IR) 0.95287