2-(4-Aminophenyl)-2-methylpropanenitrile

Base Information

• Chemical Name: 2-(4-Aminophenyl)-2-methylpropanenitrile
• CAS No.: 115279-57-7
• Molecular Formula: C10H12N2
• Molecular Weight: 160.219
• Hs Code.: 2926909090
• European Community (EC) Number: 695-108-3
• DSSTox Substance ID: DTXSID10434817
• Wikidata: Q72440710
• Mol file: 115279-57-7.mol

Synonyms:2-(1,4-diazabicyclo(3.2.2)nonan-4-yl)-5-phenyl-1,3,4-oxadiazole;A 803401;A-803401;A803401;NS 6784;NS-6784;NS6784

Chemical Property of 2-(4-Aminophenyl)-2-methylpropanenitrile

Chemical Property:

• Vapor Pressure: 0.001mmHg at 25°C
• Boiling Point: 311.228°C at 760 mmHg
• PKA: 3.63±0.10(Predicted)
• Flash Point: 142.026°C
• PSA: 49.81000
• Density: 1.056g/cm³
• LogP: 2.65118
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 160.100048391
• Heavy Atom Count: 12
• Complexity: 191

Purity/Quality:

99% ^*data from raw suppliers

2-(4-Aminophenyl)-2-methylpropanenitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C#N)C1=CC=C(C=C1)N

Technology Process of 2-(4-Aminophenyl)-2-methylpropanenitrile

There total 9 articles about 2-(4-Aminophenyl)-2-methylpropanenitrile which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

4-(2-cyanoprop-2-yl)-1-nitrobenzene (71825-51-9) → 2-(4-aminophenyl)-2-methylpropionitrile (115279-57-7)

Guidance literature:

With iron; ammonium chloride; In ethanol; water; for 2h; Heating; Reflux;

DOI:10.1021/jm500361r

Reference yield: 95.0%

N-[4-(cyanodimethylmethyl)phenyl]-2,2-dimethylpropionamide → 2-(4-aminophenyl)-2-methylpropionitrile (115279-57-7)

Guidance literature:

With hydrogenchloride; In ethanol; water; at 80 ℃; for 12h; Temperature; Reagent/catalyst;

Reference yield: 40.0%

4-(prop-1-en-2-yl)aniline (1962-08-9) + 2-hydroxy-2-methylpropanenitrile (75-86-5) → 2-(4-aminophenyl)-2-methylpropionitrile (115279-57-7)

Guidance literature:

With bis(1,5-cyclooctadiene)nickel ⁽⁰⁾; C₇₆H₆₀O₁₀P₂; In toluene; at 120 ℃; for 12h; Inert atmosphere; Glovebox;

DOI:10.1021/acs.orglett.9b04554

upstream raw materials:

4-(2-cyanoprop-2-yl)-1-nitrobenzene

2-methyl-2-phenylpropionitrile

2-(4-bromophenyl)-2-methylpropanenitrile

4-(prop-1-en-2-yl)aniline

Downstream raw materials:

2-(4-((6-iodo-3-nitroquinolin-4-yl)amino)phenyl)-2-methylpropanenitrile

2-(4-(8-amino-3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinolin-1-yl)phenyl)-2-methylpropanenitrile

2-methyl-2-(4-(3-methyl-8-morpholino-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinolin-1-yl)phenyl)propanenitrile

2-(4-((3'-amino[3,6'-biquinolin]-4'-yl)amino)phenyl)-2-methyl propanenitrile