| SpectraBase Compound ID | JK1DXZ2v2Yz |
|---|---|
| InChI | InChI=1S/C8H7ClO5/c1-14-8(13)5-3(10)2-4(11)6(9)7(5)12/h2,10-12H,1H3 |
| InChIKey | RVNUQIOHVPAARP-UHFFFAOYSA-N |
| Mol Weight | 218.59 g/mol |
| Molecular Formula | C8H7ClO5 |
| Exact Mass | 217.998201 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | BUdjuEv2anF |
|---|---|
| Name | 3-Chloro-2,4,6-trihydroxybenzoic acid, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 217.998201020 u |
| Formula | C8H7ClO5 |
| InChI | InChI=1S/C8H7ClO5/c1-14-8(13)5-3(10)2-4(11)6(9)7(5)12/h2,10-12H,1H3 |
| InChIKey | RVNUQIOHVPAARP-UHFFFAOYSA-N |
| Molecular Weight | 218.592 g/mol |
| SMILES | OC=1C=C(C(=C(C1C(OC)=O)O)Cl)O |
| Spectrum/Structure Validation Score (Raman) | 0.924974 |