| SpectraBase Spectrum ID |
3tro3SPZAJR |
| Name |
Benzoic acid, 4-methoxy-, (2-chloro-5-nitrophenyl)methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
321.040400185 u |
| Formula |
C15H12ClNO5 |
| InChI |
InChI=1S/C15H12ClNO5/c1-21-13-5-2-10(3-6-13)15(18)22-9-11-8-12(17(19)20)4-7-14(11)16/h2-8H,9H2,1H3 |
| InChIKey |
RGKISLMQPTZUSW-UHFFFAOYSA-N |
| Molecular Weight |
321.716 g/mol |
| SMILES |
COC1=CC=C(C(OCC=2C=C(N(=O)=O)C=CC2Cl)=O)C=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.894906 |
