| SpectraBase Compound ID | 4nPRYkZn8Fh |
|---|---|
| InChI | InChI=1S/C10H7BrO/c1-8(12)6-7-9-4-2-3-5-10(9)11/h2-5H,1H3 |
| InChIKey | KLFMSSYJEFFSIE-UHFFFAOYSA-N |
| Mol Weight | 223.07 g/mol |
| Molecular Formula | C10H7BrO |
| Exact Mass | 221.968028 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | BmIGuDvF2Pk |
|---|---|
| Name | 4-(2'-Bromophenyl)-3-butyn-2-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 221.968027844 u |
| Formula | C10H7BrO |
| InChI | InChI=1S/C10H7BrO/c1-8(12)6-7-9-4-2-3-5-10(9)11/h2-5H,1H3 |
| InChIKey | KLFMSSYJEFFSIE-UHFFFAOYSA-N |
| Molecular Weight | 223.069 g/mol |
| SMILES | C(#CC(=O)C)C=1C(Br)=CC=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.92513 |