| SpectraBase Compound ID | L4p9d0KbOGp |
|---|---|
| InChI | InChI=1S/C9H6ClNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2 |
| InChIKey | JYOUFPNYTOFCSJ-UHFFFAOYSA-N |
| Mol Weight | 179.61 g/mol |
| Molecular Formula | C9H6ClNO |
| Exact Mass | 179.013792 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | FvSey4JT5Fh |
|---|---|
| Name | 4-Chlorobenzoylacetonitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 179.013791516 u |
| Formula | C9H6ClNO |
| InChI | InChI=1S/C9H6ClNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2 |
| InChIKey | JYOUFPNYTOFCSJ-UHFFFAOYSA-N |
| Molecular Weight | 179.606 g/mol |
| SMILES | C1=C(C=CC(=C1)C(CC#N)=O)Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.965569 |