| SpectraBase Compound ID | 5Ms7MW256ay |
|---|---|
| InChI | InChI=1S/C9H7BrO3/c1-13-9-3-8(10)6(4-11)2-7(9)5-12/h2-5H,1H3 |
| InChIKey | KCDMTCVBCXYDQG-UHFFFAOYSA-N |
| Mol Weight | 243.06 g/mol |
| Molecular Formula | C9H7BrO3 |
| Exact Mass | 241.957857 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | BULYKgPZo38 |
|---|---|
| Name | 4-Bromo-6-methoxyisophthaldehyde |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 241.957857082 u |
| Formula | C9H7BrO3 |
| InChI | InChI=1S/C9H7BrO3/c1-13-9-3-8(10)6(4-11)2-7(9)5-12/h2-5H,1H3 |
| InChIKey | KCDMTCVBCXYDQG-UHFFFAOYSA-N |
| Molecular Weight | 243.056 g/mol |
| SMILES | C=1(C(=CC(=C(C1)C=O)OC)Br)C=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.906452 |