| SpectraBase Spectrum ID |
JRoc1YC4ZCg |
| Name |
Isophthalic acid, butyl 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 |
361.096165396 u |
| Formula |
C18H16FNO6 |
| InChI |
InChI=1S/C18H16FNO6/c1-2-3-9-25-17(21)12-5-4-6-13(10-12)18(22)26-16-11-14(19)7-8-15(16)20(23)24/h4-8,10-11H,2-3,9H2,1H3 |
| InChIKey |
QBUGJNLRCFEPNO-UHFFFAOYSA-N |
| Molecular Weight |
361.325 g/mol |
| SMILES |
C1(=CC(OC(C2=CC(=CC=C2)C(OCCCC)=O)=O)=C(C=C1)N(=O)=O)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.897279 |
