| SpectraBase Compound ID | 7Toq9vWZlrn |
|---|---|
| InChI | InChI=1S/C6H6ClNO3/c1-2-11-6(10)5(9)4(7)3-8/h9H,2H2,1H3/b5-4+ |
| InChIKey | UQBSTWGEFLEGKH-SNAWJCMRSA-N |
| Mol Weight | 175.57 g/mol |
| Molecular Formula | C6H6ClNO3 |
| Exact Mass | 175.003621 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | GxmnwVvuy66 |
|---|---|
| Name | 2-Propenoic acid, 3-chloro-3-cyano-2-hydroxy-, ethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 175.003620754 u |
| Formula | C6H6ClNO3 |
| InChI | InChI=1S/C6H6ClNO3/c1-2-11-6(10)5(9)4(7)3-8/h9H,2H2,1H3/b5-4+ |
| InChIKey | UQBSTWGEFLEGKH-SNAWJCMRSA-N |
| Molecular Weight | 175.571 g/mol |
| SMILES | O\C(C(OCC)=O)=C/(C#N)Cl |
| Spectrum/Structure Validation Score (Raman) | 0.953029 |