| SpectraBase Spectrum ID |
DxzMbUTAG7E |
| Name |
3-Nitro-4-(trifluoromethoxy)benzoic acid |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
251.004156717 u |
| Formula |
C8H4F3NO5 |
| InChI |
InChI=1S/C8H4F3NO5/c9-8(10,11)17-6-2-1-4(7(13)14)3-5(6)12(15)16/h1-3H,(H,13,14) |
| InChIKey |
GDBCQTKUSLDFRP-UHFFFAOYSA-N |
| Molecular Weight |
251.117 g/mol |
| SMILES |
C(F)(F)(F)OC1=C(C=C(C=C1)C(=O)O)N(=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.974036 |
