| SpectraBase Compound ID | 2CBjhtpPUjS |
|---|---|
| InChI | InChI=1S/C9H9BrO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12) |
| InChIKey | BKMRWJWLBHHGCF-UHFFFAOYSA-N |
| Mol Weight | 229.07 g/mol |
| Molecular Formula | C9H9BrO2 |
| Exact Mass | 227.978593 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | OFKU1SuZoS |
|---|---|
| Name | 4'-(2-Bromoethyl)benzoic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 227.978592528 u |
| Formula | C9H9BrO2 |
| InChI | InChI=1S/C9H9BrO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12) |
| InChIKey | BKMRWJWLBHHGCF-UHFFFAOYSA-N |
| Molecular Weight | 229.073 g/mol |
| SMILES | C1=CC(=CC=C1CCBr)C(O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.949682 |