| SpectraBase Spectrum ID |
gBHC6YJJCY |
| Name |
4-Benzyl-2-nitrophenol, heptafluorobutyrate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
425.049804943 u |
| Formula |
C17H10F7NO4 |
| InChI |
InChI=1S/C17H10F7NO4/c18-15(19,16(20,21)17(22,23)24)14(26)29-13-7-6-11(9-12(13)25(27)28)8-10-4-2-1-3-5-10/h1-7,9H,8H2 |
| InChIKey |
GFXSXHVXYZYPJG-UHFFFAOYSA-N |
| Molecular Weight |
425.259 g/mol |
| SMILES |
C1(N(=O)=O)=C(C=CC(=C1)CC1=CC=CC=C1)OC(=O)C(C(C(F)(F)F)(F)F)(F)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.930879 |
