| SpectraBase Compound ID | F5i3JEbaKY9 |
|---|---|
| InChI | InChI=1S/C8H7BrO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3 |
| InChIKey | FJYDBKPPGRZSOZ-UHFFFAOYSA-N |
| Mol Weight | 231.04 g/mol |
| Molecular Formula | C8H7BrO3 |
| Exact Mass | 229.957857 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | FiZlU17r7sR |
|---|---|
| Name | 5-Bromosalicylic acid, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 229.957857082 u |
| Formula | C8H7BrO3 |
| InChI | InChI=1S/C8H7BrO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3 |
| InChIKey | FJYDBKPPGRZSOZ-UHFFFAOYSA-N |
| Molecular Weight | 231.045 g/mol |
| SMILES | OC1=C(C=C(Br)C=C1)C(OC)=O |
| Spectrum/Structure Validation Score (Raman) | 0.944577 |