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5-Chloro-8-methoxy-1,3-dimethyl-1H-isochromene

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5-Chloro-8-methoxy-1,3-dimethyl-1H-isochromene
SpectraBase Compound ID 9AieL5xywm9
InChI InChI=1S/C12H13ClO2/c1-7-6-9-10(13)4-5-11(14-3)12(9)8(2)15-7/h4-6,8H,1-3H3
InChIKey XRPNOAYYRKHHHS-UHFFFAOYSA-N
Mol Weight 224.69 g/mol
Molecular Formula C12H13ClO2
Exact Mass 224.060407 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID mGsiX7tyqn
Name 5-Chloro-8-methoxy-1,3-dimethyl-1H-isochromene
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 224.060407357 u
Formula C12H13ClO2
InChI InChI=1S/C12H13ClO2/c1-7-6-9-10(13)4-5-11(14-3)12(9)8(2)15-7/h4-6,8H,1-3H3
InChIKey XRPNOAYYRKHHHS-UHFFFAOYSA-N
Molecular Weight 224.687 g/mol
SMILES C12=C(C(C)OC(=C2)C)C(OC)=CC=C1Cl
Spectrum/Structure Validation Score (Vapor Phase IR) 0.838773