| SpectraBase Compound ID | CPIsM8IlAub |
|---|---|
| InChI | InChI=1S/C8H6ClN/c1-6-4-8(9)3-2-7(6)5-10/h2-4H,1H3 |
| InChIKey | ZZAJFWXXFZTTLH-UHFFFAOYSA-N |
| Mol Weight | 151.6 g/mol |
| Molecular Formula | C8H6ClN |
| Exact Mass | 151.018877 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 4zvm1Z369nE |
|---|---|
| Name | 4-Chloro-2-methylbenzonitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 151.018876897 u |
| Formula | C8H6ClN |
| InChI | InChI=1S/C8H6ClN/c1-6-4-8(9)3-2-7(6)5-10/h2-4H,1H3 |
| InChIKey | ZZAJFWXXFZTTLH-UHFFFAOYSA-N |
| Molecular Weight | 151.596 g/mol |
| SMILES | C1=C(C(=CC(=C1)Cl)C)C#N |
| Spectrum/Structure Validation Score (Raman) | 0.947329 |