Participants
| Role | Name | HCID | Charge |
|---|
| Reactant | Triethylamine | HCID 8471 | — |
| Reactant | 3,3-Dimethyl-1-butyne | HCID 13512 | — |
| Reactant | Methyl 2-Bromo-4-nitrobenzoate | HCID 15833211 | — |
| Catalyst | Copper iodide | HCID 83717 | — |
| Solvent | Ethyl Acetate | HCID 8857 | — |
| Product | HCID 23436447 | HCID 23436447 | 85% |
Reaction Steps
Methyl 2-bromo-4-nitrobenzoate (2.0 g, 7.7 mmol) and t-butylacetylene (0.70 g, 8.5 mmol) were dissolved into 50 mLs. of dry triethylamine to which 2 mole % of copper iodide (0.029 g, 0.15 mmol) and 5 mole. % of tetrakis(triphenylphosine)palladium(0) (0.45 g, 0.38 mmol) were added. The reaction was stirred at 400° C. for 16 hours before an additional ½ equivalent of t-butylacetylene was added. The reaction continued for an additional 24 hours at which time the reaction was completed as determined by TLC. The reaction mixture was taken up in ethyl acetate, washed with distilled water and the organic layer dried over magnesium sulfate. After concentrating, the residue was purified by chromatography (1:9 ethyl acetate/hexanes ) to give the title compound (1.7 g, 85%) as a white solid. m.p. 88-89° C.; 1H NMR (300 MHz, CDCl3) δ 8.30 (d, J=2.2 Hz, 1H, Aromatic), 8.10 (dd, J=2.3, 8.6 Hz, 1H, Aromatic), 7.99 (d, J=8.7 Hz, 1H, Aromatic), 3.99 (s, 3H, OCH3), 1.35 (s, 9H, t-Butyl); 13C NMR (75 MHz, CDCl3) δ 165.9, 149.4, 137.7, 131.4, 128.7, 126.2, 121.8, 107.1, 76.5, 52.8, 30.8, 28.6; MS m/e calc'd 261.1001, found 261.1007.
Provenance & Evidence
| DOI | 10.6084/m9.figshare.5104873.v1 |
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| Patent number | US06693123B2 |
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| Source dataset | uspto-grants-2004_02 |
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| ORD ID | ord-2d7ab10b265044d9954f69ee394aef8d |
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| Source note | uspto-grants-2004_02 |
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