| SpectraBase Spectrum ID |
4aITLLrsuS9 |
| Name |
3-(3',4'-Dimethoxyphenyl)-7-hydroxycoumarin, chlorodifluoroacetate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
410.036872159 u |
| Formula |
C19H13ClF2O6 |
| InChI |
InChI=1S/C19H13ClF2O6/c1-25-14-6-4-10(8-16(14)26-2)13-7-11-3-5-12(9-15(11)28-17(13)23)27-18(24)19(20,21)22/h3-9H,1-2H3 |
| InChIKey |
BKZOGZGJSIYVJI-UHFFFAOYSA-N |
| Molecular Weight |
410.757 g/mol |
| SMILES |
C1(=CC=C(C(=C1)OC)OC)C1=CC2=CC=C(C=C2OC1=O)OC(C(F)(F)Cl)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.898105 |
