| SpectraBase Compound ID | C2J8Bjp2T9c |
|---|---|
| InChI | InChI=1S/C8H6BrIO3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3 |
| InChIKey | VSSVFOUMITYFEN-UHFFFAOYSA-N |
| Mol Weight | 356.94 g/mol |
| Molecular Formula | C8H6BrIO3 |
| Exact Mass | 355.854502 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1cPkXq8OGFT |
|---|---|
| Name | Methyl 5-bromo-2-hydroxy-3-iodobenzoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 355.854502050 u |
| Formula | C8H6BrIO3 |
| InChI | InChI=1S/C8H6BrIO3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3 |
| InChIKey | VSSVFOUMITYFEN-UHFFFAOYSA-N |
| Molecular Weight | 356.941 g/mol |
| SMILES | C(C1=C(C(=CC(=C1)Br)I)O)(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.964163 |