| SpectraBase Spectrum ID |
HHxRDXwhqsj |
| Name |
2-Bromo-6-nitro-alpha,alpha,alpha-trifluoro-p-cresol, m-toluate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
402.966705259 u |
| Formula |
C15H9BrF3NO4 |
| InChI |
InChI=1S/C15H9BrF3NO4/c1-8-3-2-4-9(5-8)14(21)24-13-11(16)6-10(15(17,18)19)7-12(13)20(22)23/h2-7H,1H3 |
| InChIKey |
ATVWYWINJASMJD-UHFFFAOYSA-N |
| Molecular Weight |
404.139 g/mol |
| SMILES |
N(=O)(=O)C=1C(=C(C=C(C1)C(F)(F)F)Br)OC(C=1C=C(C=CC1)C)=O |
| Spectrum/Structure Validation Score (Raman) |
0.869195 |
