3-Cyano-4-isobutoxybenzoic acid synthesis
- Product Name:3-Cyano-4-isobutoxybenzoic acid
- CAS Number:528607-60-5
- Molecular formula:C12H13NO3
- Molecular Weight:219.24
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Yield:528607-60-5 99%
Reaction Conditions:
Stage #1: ethyl 3-cyano-4-isobutyloxybenzoatewith sodium hydroxide in tetrahydrofuran;ethanol;water at 30; for 4 h;
Stage #2: with hydrogenchloride in water; pH=1;
Steps:
10.2 (2) 3-Cyano-4-isobutylbenzoic acid
(2) 3-Cyano-4-isobutylbenzoic acid ethyl 3-cyano-4-isobutyloxybenzoate (20.0 g, 80.9 mmol) was dissolved in a mixture of ethanol (100 ML) and THF (100 ML).. To the resulting solution was added aqueous 2M sodium hydroxide (45 ML, 90.0 mmol), and the mixture was stirred at 30°C for 4 hours.. The solvent was distilled off under reduced pressure.. To the residue were added water (100 ML) and further aqueous 2M hydrochloric acid to obtain an aqueous mixture of PH 1. The precipitated crystalline product was collected by filtration, washed with water (200 ML x 2), and dried in air, to give 17.5 g (yield 99%) of the desired compound in the form of a white crystalline product. M.P.: 220.4-221.6°C 1H NMR (CDCl3, 400 MHz) δ: 1.09 (6H, d, J=6Hz), 2.1-2.3 (1H, m), 3.91 (2H, d, J=6Hz), 7.00 (1H, d, J=9Hz), 8.21 (1H, dd, J=2Hz, 9Hz), 8.27 (1H, d, J=2Hz).
References:
EP1452528,2004,A1 Location in patent:Page 20
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