| SpectraBase Compound ID | DJYEvDOaSzr |
|---|---|
| InChI | InChI=1S/C9H7ClO2/c10-7-1-2-8-6(5-7)3-4-12-9(8)11/h1-2,5H,3-4H2 |
| InChIKey | BQFGQTIXTMRWHI-UHFFFAOYSA-N |
| Mol Weight | 182.61 g/mol |
| Molecular Formula | C9H7ClO2 |
| Exact Mass | 182.013457 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | EXjnAGQ6EAi |
|---|---|
| Name | 6-Chloroisochroman-1-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 182.013457163 u |
| Formula | C9H7ClO2 |
| InChI | InChI=1S/C9H7ClO2/c10-7-1-2-8-6(5-7)3-4-12-9(8)11/h1-2,5H,3-4H2 |
| InChIKey | BQFGQTIXTMRWHI-UHFFFAOYSA-N |
| Molecular Weight | 182.606 g/mol |
| SMILES | C1(C2=C(C=C(C=C2)Cl)CCO1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.872199 |