| SpectraBase Compound ID | 9noIHGGjOSM |
|---|---|
| InChI | InChI=1S/C8H6BrIO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,1H3 |
| InChIKey | OIMBMPVAESWCEA-UHFFFAOYSA-N |
| Mol Weight | 340.94 g/mol |
| Molecular Formula | C8H6BrIO2 |
| Exact Mass | 339.859587 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2xKB7cks501 |
|---|---|
| Name | Methyl 3-bromo-4-iodobenzoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 339.859587431 u |
| Formula | C8H6BrIO2 |
| InChI | InChI=1S/C8H6BrIO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,1H3 |
| InChIKey | OIMBMPVAESWCEA-UHFFFAOYSA-N |
| Molecular Weight | 340.942 g/mol |
| SMILES | C(OC)(=O)C1=CC(Br)=C(C=C1)I |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.916122 |