| SpectraBase Spectrum ID |
79fdvLsgiBF |
| Name |
Benzoic acid, 3,5-dinitro-, 2-bromobenzyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
379.964399012 u |
| Formula |
C14H9BrN2O6 |
| InChI |
InChI=1S/C14H9BrN2O6/c15-13-4-2-1-3-9(13)8-23-14(18)10-5-11(16(19)20)7-12(6-10)17(21)22/h1-7H,8H2 |
| InChIKey |
CIJWTVQRDVHOMF-UHFFFAOYSA-N |
| Molecular Weight |
381.138 g/mol |
| SMILES |
C1=CC=C(C(=C1)Br)COC(C1=CC(N(=O)=O)=CC(N(=O)=O)=C1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.931092 |
