| SpectraBase Compound ID | FpQ7akGVmIx |
|---|---|
| InChI | InChI=1S/C21H17IO2/c1-14-6-5-7-16(12-14)17-10-11-20(15(2)13-17)24-21(23)18-8-3-4-9-19(18)22/h3-13H,1-2H3 |
| InChIKey | GCEXAQPUXDLMTO-UHFFFAOYSA-N |
| Mol Weight | 428.27 g/mol |
| Molecular Formula | C21H17IO2 |
| Exact Mass | 428.027325 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4hDxWLToxqN |
|---|---|
| Name | 2-Iodo-benzoic acid 3,3'-dimethyl-biphenyl-4-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 428.027324785 u |
| Formula | C21H17IO2 |
| InChI | InChI=1S/C21H17IO2/c1-14-6-5-7-16(12-14)17-10-11-20(15(2)13-17)24-21(23)18-8-3-4-9-19(18)22/h3-13H,1-2H3 |
| InChIKey | GCEXAQPUXDLMTO-UHFFFAOYSA-N |
| Molecular Weight | 428.269 g/mol |
| SMILES | C1(C2=CC(=CC=C2)C)=CC(=C(C=C1)OC(C1=C(C=CC=C1)I)=O)C |