| SpectraBase Compound ID | CCoywa577rl |
|---|---|
| InChI | InChI=1S/C9H7NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,6H2 |
| InChIKey | DNLJHDDOVWQQEW-UHFFFAOYSA-N |
| Mol Weight | 161.16 g/mol |
| Molecular Formula | C9H7NO2 |
| Exact Mass | 161.047678 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 664sjOrzSZ5 |
|---|---|
| Name | 1,4-Benzodioxan-2-carbonitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 161.047678467 u |
| Formula | C9H7NO2 |
| InChI | InChI=1S/C9H7NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,6H2 |
| InChIKey | DNLJHDDOVWQQEW-UHFFFAOYSA-N |
| Molecular Weight | 161.160 g/mol |
| SMILES | C=12OC(COC2=CC=CC1)C#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.836474 |