![3-[4-Bromobenzoyl]propionic acid, ethyl ester](/api/spectrum/2H16dcz9iKX/structure.png?h=300&w=458 "3-[4-Bromobenzoyl]propionic acid, ethyl ester")
| SpectraBase Compound ID | LN3J9zdHEkP |
|---|---|
| InChI | InChI=1S/C12H13BrO3/c1-2-16-12(15)8-7-11(14)9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3 |
| InChIKey | VKPICHZTXSNYMN-UHFFFAOYSA-N |
| Mol Weight | 285.14 g/mol |
| Molecular Formula | C12H13BrO3 |
| Exact Mass | 284.004807 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2H16dcz9iKX |
|---|---|
| Name | 3-[4-Bromobenzoyl]propionic acid, ethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 284.004807276 u |
| Formula | C12H13BrO3 |
| InChI | InChI=1S/C12H13BrO3/c1-2-16-12(15)8-7-11(14)9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3 |
| InChIKey | VKPICHZTXSNYMN-UHFFFAOYSA-N |
| SMILES | C1=C(C=CC(=C1)Br)C(CCC(OCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.88869 |