| SpectraBase Compound ID | F98EFBn0Fmw |
|---|---|
| InChI | InChI=1S/C8H9NO3/c1-5-3-6(2)8(9(11)12)7(10)4-5/h3-4,10H,1-2H3 |
| InChIKey | YXNYMZXPUWOUJT-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 | aL88r0s4WD |
|---|---|
| Name | 2-Nitro-3,5-xylenol |
| 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/c1-5-3-6(2)8(9(11)12)7(10)4-5/h3-4,10H,1-2H3 |
| InChIKey | YXNYMZXPUWOUJT-UHFFFAOYSA-N |
| Molecular Weight | 167.164 g/mol |
| SMILES | N(=O)(=O)C1=C(C=C(C=C1O)C)C |
| Spectrum/Structure Validation Score (Raman) | 0.975713 |