| SpectraBase Compound ID | 8jQ0Sa0sNEr |
|---|---|
| InChI | InChI=1S/C8H6N2O3/c1-6-2-3-7(9-5-11)8(4-6)10(12)13/h2-4H,1H3 |
| InChIKey | RTXDHIPQKZLDJD-UHFFFAOYSA-N |
| Mol Weight | 178.15 g/mol |
| Molecular Formula | C8H6N2O3 |
| Exact Mass | 178.037842 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Coy3AU3zKpP |
|---|---|
| Name | 4-Methyl-2-nitrophenyl isocyanate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 178.037842058 u |
| Formula | C8H6N2O3 |
| InChI | InChI=1S/C8H6N2O3/c1-6-2-3-7(9-5-11)8(4-6)10(12)13/h2-4H,1H3 |
| InChIKey | RTXDHIPQKZLDJD-UHFFFAOYSA-N |
| Molecular Weight | 178.147 g/mol |
| SMILES | C1=C(C)C=C(C(=C1)N=C=O)N(=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.964975 |