| SpectraBase Compound ID | HdN4cwqFOzi |
|---|---|
| InChI | InChI=1S/C8H6INO4/c1-14-8(11)6-4-5(10(12)13)2-3-7(6)9/h2-4H,1H3 |
| InChIKey | INEMMZILZDRYJK-UHFFFAOYSA-N |
| Mol Weight | 307.04 g/mol |
| Molecular Formula | C8H6INO4 |
| Exact Mass | 306.934153 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3pcdLJB37kO |
|---|---|
| Name | Methyl 2-iodo-5-nitrobenzoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 306.934152673 u |
| Formula | C8H6INO4 |
| InChI | InChI=1S/C8H6INO4/c1-14-8(11)6-4-5(10(12)13)2-3-7(6)9/h2-4H,1H3 |
| InChIKey | INEMMZILZDRYJK-UHFFFAOYSA-N |
| Molecular Weight | 307.043 g/mol |
| SMILES | C1(I)=C(C=C(C=C1)N(=O)=O)C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.985951 |