| SpectraBase Compound ID | Lpjij1p9ccA |
|---|---|
| InChI | InChI=1S/C8H6Br2O2/c1-4-2-5(8(11)12)7(10)3-6(4)9/h2-3H,1H3,(H,11,12) |
| InChIKey | LDBYKQXAZDSFGS-UHFFFAOYSA-N |
| Mol Weight | 293.94 g/mol |
| Molecular Formula | C8H6Br2O2 |
| Exact Mass | 291.873455 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DLvGu8dcANr |
|---|---|
| Name | Benzoic acid, 2,4-dibromo-5-methyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 291.873455431 u |
| Formula | C8H6Br2O2 |
| InChI | InChI=1S/C8H6Br2O2/c1-4-2-5(8(11)12)7(10)3-6(4)9/h2-3H,1H3,(H,11,12) |
| InChIKey | LDBYKQXAZDSFGS-UHFFFAOYSA-N |
| Molecular Weight | 293.942 g/mol |
| SMILES | CC1=CC(C(O)=O)=C(Br)C=C1Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.81303 |