![3-Bromo-3-[3,4-methylenedioxyphenyl]propionic acid](/api/spectrum/AqUu1mlDAaS/structure.png?h=300&w=458 "3-Bromo-3-[3,4-methylenedioxyphenyl]propionic acid")
| SpectraBase Compound ID | 2Ahi0wMGazW |
|---|---|
| InChI | InChI=1S/C10H9BrO4/c11-7(10(12)13)3-6-1-2-8-9(4-6)15-5-14-8/h1-2,4,7H,3,5H2,(H,12,13) |
| InChIKey | BRKWOWUERBURAB-UHFFFAOYSA-N |
| Mol Weight | 273.08 g/mol |
| Molecular Formula | C10H9BrO4 |
| Exact Mass | 271.968422 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | AqUu1mlDAaS |
|---|---|
| Name | 3-Bromo-3-[3,4-methylenedioxyphenyl]propionic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 271.968421766 u |
| Formula | C10H9BrO4 |
| InChI | InChI=1S/C10H9BrO4/c11-7(10(12)13)3-6-1-2-8-9(4-6)15-5-14-8/h1-2,4,7H,3,5H2,(H,12,13) |
| InChIKey | BRKWOWUERBURAB-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C(Br)CC1=CC=C2OCOC2=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.828794 |