| SpectraBase Compound ID | K2iKCCNJJnB |
|---|---|
| InChI | InChI=1S/C12H13BrO2/c13-10-7-5-9(6-8-10)12(14)15-11-3-1-2-4-11/h5-8,11H,1-4H2 |
| InChIKey | ZCUXPNYRVKZVAH-UHFFFAOYSA-N |
| Mol Weight | 269.14 g/mol |
| Molecular Formula | C12H13BrO2 |
| Exact Mass | 268.009893 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | EnTUaG5ljGQ |
|---|---|
| Name | 4-Bromobenzoic acid, cyclopentyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 268.009892657 u |
| Formula | C12H13BrO2 |
| InChI | InChI=1S/C12H13BrO2/c13-10-7-5-9(6-8-10)12(14)15-11-3-1-2-4-11/h5-8,11H,1-4H2 |
| InChIKey | ZCUXPNYRVKZVAH-UHFFFAOYSA-N |
| SMILES | C1C(CCC1)OC(=O)C=1C=CC(=CC1)Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.944001 |