| SpectraBase Compound ID | 992sFVluQDS |
|---|---|
| InChI | InChI=1S/C8H7IO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3 |
| InChIKey | BXXLTVBTDZXPTN-UHFFFAOYSA-N |
| Mol Weight | 262.05 g/mol |
| Molecular Formula | C8H7IO2 |
| Exact Mass | 261.949074 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | CuVCEOnVZb8 |
|---|---|
| Name | o-Iodobenzoic acid, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 261.949074463 u |
| Formula | C8H7IO2 |
| InChI | InChI=1S/C8H7IO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3 |
| InChIKey | BXXLTVBTDZXPTN-UHFFFAOYSA-N |
| Molecular Weight | 262.046 g/mol |
| SMILES | C=1C(=C(C=CC1)I)C(OC)=O |
| Spectrum/Structure Validation Score (Raman) | 0.958544 |