| SpectraBase Spectrum ID |
IKpB25tcrf3 |
| Name |
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-nitrobenzoate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
317.012276619 u |
| Formula |
C10H5F6NO4 |
| InChI |
InChI=1S/C10H5F6NO4/c11-9(12,13)8(10(14,15)16)21-7(18)5-1-3-6(4-2-5)17(19)20/h1-4,8H |
| InChIKey |
TVDPNCLYRNJPDQ-UHFFFAOYSA-N |
| Molecular Weight |
317.143 g/mol |
| SMILES |
C1=CC(C(OC(C(F)(F)F)C(F)(F)F)=O)=CC=C1[N+](=O)[O-] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.872258 |
