| SpectraBase Compound ID | CHPXD89RVo7 |
|---|---|
| InChI | InChI=1S/C12H11IO3/c1-2-15-10-5-3-4-8-6-9(7-13)12(14)16-11(8)10/h3-6H,2,7H2,1H3 |
| InChIKey | ISNWALJBHABFAQ-UHFFFAOYSA-N |
| Mol Weight | 330.12 g/mol |
| Molecular Formula | C12H11IO3 |
| Exact Mass | 329.975289 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1OkJyCBASIt |
|---|---|
| Name | 3-(Iodomethyl)-8-ethoxycoumarin |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 329.975289211 u |
| Formula | C12H11IO3 |
| InChI | InChI=1S/C12H11IO3/c1-2-15-10-5-3-4-8-6-9(7-13)12(14)16-11(8)10/h3-6H,2,7H2,1H3 |
| InChIKey | ISNWALJBHABFAQ-UHFFFAOYSA-N |
| Molecular Weight | 330.121 g/mol |
| SMILES | C=1(C(OC2=C(C1)C=CC=C2OCC)=O)CI |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.957406 |