|
|
| | 3-(2-Cyanopropan-2-yl)benzoic acid Basic information |
| Product Name: | 3-(2-Cyanopropan-2-yl)benzoic acid | | Synonyms: | 3-(2-Cyanopropan-2-yl)benzoic acid;3-(1-Cyano-1-methylethyl)benzoic acid;3-(2-Cyano-2-propyl)benzoic Acid;Benzoic acid, 3-(1-cyano-1-Methylethyl)-;Ketoprofen Impurity 43;Ketoprofen Impurity 25;Pyrroloquinoline Impurity 10 | | CAS: | 872091-00-4 | | MF: | C11H11NO2 | | MW: | 189.21 | | EINECS: | | | Product Categories: | DCP | | Mol File: | 872091-00-4.mol |  |
| | 3-(2-Cyanopropan-2-yl)benzoic acid Chemical Properties |
| Boiling point | 360.0±25.0 °C(Predicted) | | density | 1.167±0.06 g/cm3 (20 ºC 760 Torr) | | storage temp. | Sealed in dry,Room Temperature | | pka | 4.03±0.10(Predicted) | | Appearance | White to off-white Solid |
| | 3-(2-Cyanopropan-2-yl)benzoic acid Usage And Synthesis |
| Synthesis | Preparation of 3-(2-cyanopropyl)benzoic acid: Methyl 3-(2-cyanopropan-2-yl)benzoate (1.0 g, 4.9 mmol) was stirred with LiOH-H2O (4 g, 9.8 mmol) in a solvent mixture of THF/H2O/MeOH (3/1/1, 15 mL) for 18 h at room temperature. Upon completion of the reaction, the reaction mixture was concentrated in vacuum and the resulting solution was acidified with concentrated hydrochloric acid to pH 2. The product was collected by filtration to afford 3-(2-cyanopropan-2-yl)benzoic acid (quantitative yield) as a yellow solid. Mass spectrometry (negative ion mode): m/z = 188.3 (calculated value C11H11NO2, 189.2). The product can be used in subsequent reactions without further purification. | | References | [1] Patent: US2009/270394, 2009, A1. Location in patent: Page/Page column 12
[2] Patent: EP2181987, 2010, A1. Location in patent: Page/Page column 72; 111; 115
[3] Journal of Medicinal Chemistry, 2012, vol. 55, # 7, p. 3452 - 3478
[4] Patent: WO2006/67446, 2006, A1. Location in patent: Page/Page column 128
[5] Patent: WO2006/79791, 2006, A1. Location in patent: Page/Page column 35 |
| | 3-(2-Cyanopropan-2-yl)benzoic acid Preparation Products And Raw materials |
|