SpectraBase Spectrum ID |
IaJwtqQBZM |
Name |
3-(4-Chlorooctafluorobutyl)coumarin |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
379.985032403 u |
Formula |
C13H5ClF8O2 |
InChI |
InChI=1S/C13H5ClF8O2/c14-13(21,22)12(19,20)11(17,18)10(15,16)7-5-6-3-1-2-4-8(6)24-9(7)23/h1-5H |
InChIKey |
KBEXCXDFBICYCC-UHFFFAOYSA-N |
Molecular Weight |
380.621 g/mol |
SMILES |
C(C(C(Cl)(F)F)(F)F)(C(C=1C(OC2=C(C1)C=CC=C2)=O)(F)F)(F)F |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.862891 |