| SpectraBase Compound ID | K1PZlqsn9Ei |
|---|---|
| InChI | InChI=1S/C9H5Cl3/c10-9(11,12)7-6-8-4-2-1-3-5-8/h1-5H |
| InChIKey | AABTZDJWWXBVPY-UHFFFAOYSA-N |
| Mol Weight | 219.5 g/mol |
| Molecular Formula | C9H5Cl3 |
| Exact Mass | 217.945683 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 36NTTJkjPRB |
|---|---|
| Name | 1,1,1-Trichloro-3-phenyl-2-propyne |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 217.945683261 u |
| Formula | C9H5Cl3 |
| InChI | InChI=1S/C9H5Cl3/c10-9(11,12)7-6-8-4-2-1-3-5-8/h1-5H |
| InChIKey | AABTZDJWWXBVPY-UHFFFAOYSA-N |
| Molecular Weight | 219.498 g/mol |
| SMILES | C(C#CC=1C=CC=CC1)(Cl)(Cl)Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.911532 |