| SpectraBase Compound ID | E42dDwxie5y |
|---|---|
| InChI | InChI=1S/C8H9NO3/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4,10H,1-2H3 |
| InChIKey | MMLPWOHLKRXZJA-UHFFFAOYSA-N |
| Mol Weight | 167.16 g/mol |
| Molecular Formula | C8H9NO3 |
| Exact Mass | 167.058243 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 54KJ9QRhovk |
|---|---|
| Name | 3,5-Xylenol, 4-nitro-, |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 167.058243151 u |
| Formula | C8H9NO3 |
| InChI | InChI=1S/C8H9NO3/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4,10H,1-2H3 |
| InChIKey | MMLPWOHLKRXZJA-UHFFFAOYSA-N |
| SMILES | OC1=CC(=C(C(=C1)C)N(=O)=O)C |
| Spectrum/Structure Validation Score (Raman) | 0.977757 |