| SpectraBase Compound ID | IOonp82BTmJ |
|---|---|
| InChI | InChI=1S/C5H7BrO2/c1-4(6)3-5(7)8-2/h1,3H2,2H3 |
| InChIKey | NGEADJQKBPITGZ-UHFFFAOYSA-N |
| Mol Weight | 179.01 g/mol |
| Molecular Formula | C5H7BrO2 |
| Exact Mass | 177.962942 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | KI5UJz9rxrC |
|---|---|
| Name | 3-Bromo-3-butenoic acid methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 177.962942463 u |
| Formula | C5H7BrO2 |
| InChI | InChI=1S/C5H7BrO2/c1-4(6)3-5(7)8-2/h1,3H2,2H3 |
| InChIKey | NGEADJQKBPITGZ-UHFFFAOYSA-N |
| Molecular Weight | 179.013 g/mol |
| SMILES | C(C(=O)OC)C(=C)Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.979027 |