ChemicalBook--->CAS DataBase List--->115279-57-7

115279-57-7

115279-57-7 Structure

115279-57-7 Structure
IdentificationBack Directory
[Name]

2-(4-AMINOPHENYL)-2-METHYLPROPANENITRILE
[CAS]

115279-57-7
[Synonyms]

2-(4-Aminophenyl)-2-methylpropionitrile
2-(4-AMINOPHENYL)-2-METHYLPROPANENITRILE
Benzeneacetonitrile, 4-aMino-a,a-diMethyl-
Benzeneacetonitrile, 4-amino-α,α-dimethyl-
1,1-dimethyl-1-(4-aminophenyl)-acetonitrile
2-(4-AMINOPHENYL)-2-METHYLPROPANENITRILE ISO 9001:2015 REACH
[Molecular Formula]

C10H12N2
[MDL Number]

MFCD09909912
[MOL File]

115279-57-7.mol
[Molecular Weight]

160.219
Chemical PropertiesBack Directory
[Boiling point ]

173-174 °C(Press: 10 Torr)
[density ]

1.055±0.06 g/cm3(Predicted)
[storage temp. ]

Keep in dark place,Inert atmosphere,2-8°C
[pka]

3.63±0.10(Predicted)
[Appearance]

Light brown to off-white Solid
[InChI]

InChI=1S/C10H12N2/c1-10(2,7-11)8-3-5-9(12)6-4-8/h3-6H,12H2,1-2H3
[InChIKey]

VXDPOGVDHHJTDY-UHFFFAOYSA-N
[SMILES]

CC(C1=CC=C(N)C=C1)(C)C#N
Questions And AnswerBack Directory
[Uses]

2-(4-Aminophenyl)-2-methylpropionitrile is used as an organic and pharmaceutical intermediate.
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P261-P305+P351+P338
[HS Code ]

2926907090
Hazard InformationBack Directory
[Chemical Properties]

light yellow crystalline
[Synthesis]

2-methyl-2-(4-nitrophenyl)propanenitrile

71825-51-9

2-(4-AMINOPHENYL)-2-METHYLPROPANENITRILE

115279-57-7

General procedure for the synthesis of 2-(4-aminophenyl)-2-methylpropionitrile from 2-methyl-2-(4-nitrophenyl)propanenitrile: 2-methyl-2-(4-nitrophenyl)propanenitrile (1.0 mmol) was dissolved in ethyl acetate (20 mL) and stannous chloride dihydrate (3.52 g, 15.86 mmol) was added. The reaction mixture was stirred at room temperature overnight. Upon completion of the reaction, the reaction mixture was alkalized with aqueous sodium carbonate. The organic layer was separated, washed with water, dried over anhydrous sodium sulfate and concentrated under reduced pressure to give the crude product. The crude product was purified by silica gel column chromatography with the eluent of ethyl acetate/petroleum ether (1:9, v/v) to afford 2-(4-aminophenyl)-2-methylpropanenitrile (0.45 g, 89% yield) as an oil.

[References]

[1] Journal of Medicinal Chemistry, 2014, vol. 57, # 11, p. 4834 - 4848
[2] Patent: US2009/137595, 2009, A1
[3] Patent: WO2012/116237, 2012, A2. Location in patent: Page/Page column 119
[4] Patent: US2015/320727, 2015, A1. Location in patent: Paragraph 0555; 0556
[5] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 24, p. 7585 - 7596
Spectrum DetailBack Directory
[Spectrum Detail]

2-(4-AMINOPHENYL)-2-METHYLPROPANENITRILE(115279-57-7)1HNMR
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