Molecule
![Molecular Image]()
13C nuclear magnetic resonance spectroscopy (13C NMR)
1H nuclear magnetic resonance spectroscopy (1H NMR)
high-resolution electrospray ionisation mass spectrometry (HRESIMS)
methyl 4-cyano-2-iodobenzoate
Chemical Information
| InChI | InChI=1S/C9H6INO2/c1-13-9(12)7-3-2-6(5-11)4-8(7)10/h2-4H,1H3 |
|---|---|
| SMILES | COC(=O)c1ccc(cc1I)C#N |
| InChI Key | BXYAANQVTNCINX-UHFFFAOYSA-N |
| Exact Mass | 287.054 g/mol |
3 Related Dataset(s)
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Metadata Information
| Field | Value |
|---|---|
| NFDI4Chem Molecule ID | nfdi4chem-mol1753 |
| Source | |
| Alternate Name |
| Field | Value |
|---|---|
| No additional information available for this Dataset. | |
| Data-Source Molecule ID | Data-Source |
|---|---|
| 16632806 | surechembl |
| 99770181 | pubchem |
| The data in this table is sourced from UniChem at EBI. | |