| SpectraBase Spectrum ID |
CiKAryB4z3J |
| Name |
Isophthalic acid, ethyl 2-nitro-5-fluorophenyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
333.064865267 u |
| Formula |
C16H12FNO6 |
| InChI |
InChI=1S/C16H12FNO6/c1-2-23-15(19)10-4-3-5-11(8-10)16(20)24-14-9-12(17)6-7-13(14)18(21)22/h3-9H,2H2,1H3 |
| InChIKey |
BSNVQFSBVYUNGP-UHFFFAOYSA-N |
| Molecular Weight |
333.271 g/mol |
| SMILES |
C1(=CC(OC(C2=CC(C(OCC)=O)=CC=C2)=O)=C(C=C1)N(=O)=O)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.904761 |
