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Scopoletin, chlorodifluoroacetate

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

Scopoletin, chlorodifluoroacetate
SpectraBase Compound ID 9GA3nPNk4tg
InChI InChI=1S/C12H7ClF2O5/c1-18-8-4-6-2-3-10(16)19-7(6)5-9(8)20-11(17)12(13,14)15/h2-5H,1H3
InChIKey DVOVLJMPRHGTHC-UHFFFAOYSA-N
Mol Weight 304.63 g/mol
Molecular Formula C12H7ClF2O5
Exact Mass 303.995007 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4o9tRVmvc1N
Name Scopoletin, chlorodifluoroacetate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 303.995007346 u
Formula C12H7ClF2O5
InChI InChI=1S/C12H7ClF2O5/c1-18-8-4-6-2-3-10(16)19-7(6)5-9(8)20-11(17)12(13,14)15/h2-5H,1H3
InChIKey DVOVLJMPRHGTHC-UHFFFAOYSA-N
Molecular Weight 304.633 g/mol
SMILES C12=C(C=C(C(=C2)OC)OC(C(F)(F)Cl)=O)OC(C=C1)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.937863