SpectraBase Spectrum ID |
BfoxPB6dMWr |
Name |
2-(4-Bromophenoxy)ethanol, heptafluorobutyrate |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
411.954504256 u |
Formula |
C12H8BrF7O3 |
InChI |
InChI=1S/C12H8BrF7O3/c13-7-1-3-8(4-2-7)22-5-6-23-9(21)10(14,15)11(16,17)12(18,19)20/h1-4H,5-6H2 |
InChIKey |
KLQLCLYUPABDKN-UHFFFAOYSA-N |
Molecular Weight |
413.086 g/mol |
SMILES |
C1(=CC=C(C=C1)Br)OCCOC(=O)C(C(C(F)(F)F)(F)F)(F)F |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.919015 |