| SpectraBase Compound ID | LRaK18XxdwJ |
|---|---|
| InChI | InChI=1S/C7H3ClN2O3/c8-6-2-5(10(12)13)1-4(3-9)7(6)11/h1-2,11H |
| InChIKey | AIJKBKDNCDXNCF-UHFFFAOYSA-N |
| Mol Weight | 198.56 g/mol |
| Molecular Formula | C7H3ClN2O3 |
| Exact Mass | 197.98322 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | H93aSxWXQ8M |
|---|---|
| Name | Benzonitrile, 3-chloro-2-hydroxy-5-nitro- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 197.983219662 u |
| Formula | C7H3ClN2O3 |
| InChI | InChI=1S/C7H3ClN2O3/c8-6-2-5(10(12)13)1-4(3-9)7(6)11/h1-2,11H |
| InChIKey | AIJKBKDNCDXNCF-UHFFFAOYSA-N |
| Molecular Weight | 198.565 g/mol |
| SMILES | C1(O)=C(Cl)C=C(C=C1C#N)N(=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.81478 |