| SpectraBase Compound ID | LgjR1HnIaeH |
|---|---|
| InChI | InChI=1S/C6H2BrN3O6/c7-3-1-5(9(13)14)6(10(15)16)2-4(3)8(11)12/h1-2H |
| InChIKey | PRNFUYCMLAZMCX-UHFFFAOYSA-N |
| Mol Weight | 292.0 g/mol |
| Molecular Formula | C6H2BrN3O6 |
| Exact Mass | 290.912698 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8ihcEMzUPR2 |
|---|---|
| Name | 2,4,5-Trinitrobromobenzene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 290.912697790 u |
| Formula | C6H2BrN3O6 |
| InChI | InChI=1S/C6H2BrN3O6/c7-3-1-5(9(13)14)6(10(15)16)2-4(3)8(11)12/h1-2H |
| InChIKey | PRNFUYCMLAZMCX-UHFFFAOYSA-N |
| Molecular Weight | 292.001 g/mol |
| SMILES | C1(=C(N(=O)=O)C=C(C(=C1)N(=O)=O)Br)N(=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.976187 |