| SpectraBase Compound ID | 1xgVPVVYkha |
|---|---|
| InChI | InChI=1S/C9H9ClO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3 |
| InChIKey | LVFRSNCBCHABAM-UHFFFAOYSA-N |
| Mol Weight | 184.62 g/mol |
| Molecular Formula | C9H9ClO2 |
| Exact Mass | 184.029107 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1vAwKMUhLKa |
|---|---|
| Name | Benzoic acid, 3-chloro-, ethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 184.029107228 u |
| Formula | C9H9ClO2 |
| InChI | InChI=1S/C9H9ClO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3 |
| InChIKey | LVFRSNCBCHABAM-UHFFFAOYSA-N |
| Molecular Weight | 184.622 g/mol |
| SMILES | C(OCC)(=O)C1=CC(Cl)=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.913567 |