| SpectraBase Compound ID | DledXlCgpnD |
|---|---|
| InChI | InChI=1S/C12H13Br/c1-5-6-11-8(2)7-9(3)12(13)10(11)4/h7H,1-4H3 |
| InChIKey | PBATXYHVZKNWNQ-UHFFFAOYSA-N |
| Mol Weight | 237.14 g/mol |
| Molecular Formula | C12H13Br |
| Exact Mass | 236.020063 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DoZ3PL5RyI3 |
|---|---|
| Name | 2-Bromo-1,3,5-trimethyl-4-prop-1-ynylbenzene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 236.020063419 u |
| Formula | C12H13Br |
| InChI | InChI=1S/C12H13Br/c1-5-6-11-8(2)7-9(3)12(13)10(11)4/h7H,1-4H3 |
| InChIKey | PBATXYHVZKNWNQ-UHFFFAOYSA-N |
| Molecular Weight | 237.140 g/mol |
| SMILES | C=1(Br)C(=CC(=C(C1C)C#CC)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.976462 |