| SpectraBase Spectrum ID |
B90b4x5jWBe |
| Name |
Terephthalic acid, butyl 2-fluoro-5-nitrobenzyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
375.111815461 u |
| Formula |
C19H18FNO6 |
| InChI |
InChI=1S/C19H18FNO6/c1-2-3-10-26-18(22)13-4-6-14(7-5-13)19(23)27-12-15-11-16(21(24)25)8-9-17(15)20/h4-9,11H,2-3,10,12H2,1H3 |
| InChIKey |
OAECNMUCCJTPNV-UHFFFAOYSA-N |
| Molecular Weight |
375.352 g/mol |
| SMILES |
C1(=CC=C(C=C1)C(OCCCC)=O)C(=O)OCC1=C(C=CC(=C1)N(=O)=O)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.81074 |
