2-Methyl-2-(4-nitrophenyl)propanenitrile

Base Information

• Chemical Name: 2-Methyl-2-(4-nitrophenyl)propanenitrile
• CAS No.: 71825-51-9
• Molecular Formula: C10H10N2O2
• Molecular Weight: 190.202
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID60356414
• Wikidata: Q72470984
• Mol file: 71825-51-9.mol

Synonyms:2-methyl-2-(4-nitrophenyl)propanenitrile;71825-51-9;2-Methyl-2-(4-nitrophenyl)propionitrile;SCHEMBL395484;DTXSID60356414;XZVURMRLCAFELZ-UHFFFAOYSA-N;BCP31974;CS-B0354;MFCD00844930;AKOS006272838;AM85889;PB19893;2-{4-nitrophenyl}-2-methylpropanenitrile;DS-14157;2-methyl-2-(4-nitro-phenyl)-propionitrile;2-methyl-2-(4-nitrophenyl) propanenitrile;FT-0658087;A837337;AG-670/36154045;BENZENEACETONITRILE, A,A-DIMETHYL-4-NITRO-

Chemical Property of 2-Methyl-2-(4-nitrophenyl)propanenitrile

Chemical Property:

• Vapor Pressure: 0.000164mmHg at 25°C
• Melting Point: 80-81.5℃
• Boiling Point: 330.6°C at 760 mmHg
• Flash Point: 153.8°C
• PSA: 69.61000
• Density: 1.178g/cm³
• LogP: 2.91918
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 190.074227566
• Heavy Atom Count: 14
• Complexity: 264

Purity/Quality:

98% ^*data from raw suppliers

2-Methyl-2-(4-nitrophenyl)propanenitrile ^*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+](=O)[O-]

Technology Process of 2-Methyl-2-(4-nitrophenyl)propanenitrile

There total 7 articles about 2-Methyl-2-(4-nitrophenyl)propanenitrile 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: 99.0%

4-Nitrophenylacetonitrile (555-21-5,34512-13-5,174848-08-9) + methyl iodide (74-88-4) → 4-(2-cyanoprop-2-yl)-1-nitrobenzene (71825-51-9)

Guidance literature:

4-Nitrophenylacetonitrile; With sodium t-butanolate; In N,N-dimethyl-formamide; at 0 ℃; for 0.166667h;

methyl iodide; In N,N-dimethyl-formamide; at 0 - 20 ℃;

Reference yield: 90.0%

potassium 2-cyano-2-methyl-propanoate (851233-80-2) + 4-chlorobenzonitrile (100-00-5) → 4-(2-cyanoprop-2-yl)-1-nitrobenzene (71825-51-9)

Guidance literature:

With bis(η3-allyl-μ-chloropalladium(II)); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In 1,3,5-trimethyl-benzene; at 20 - 140 ℃; for 10.1667h; chemoselective reaction; Inert atmosphere; Sealed tube;

DOI:10.1002/anie.201006763

Reference yield: 81.0%

4-nitrocumyl chloride (14500-58-4) + sodium cyanide (143-33-9,25596-52-5) → 4-(2-cyanoprop-2-yl)-1-nitrobenzene (71825-51-9)

Guidance literature:

With N,N,N,N,N,N-hexamethylphosphoric triamide; for 0.15h;

DOI:10.1021/jo00378a008

upstream raw materials:

4-nitrocumyl chloride

sodium cyanide

4-Nitrophenylacetonitrile

methyl iodide

Downstream raw materials:

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

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

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

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

Refernces

• 1、 -. "PYRAZOLOPYRIMIDINE DERIVATIVES, PREPARATION METHOD THEREOF, AND PHARMACEUTICAL COMPOSITION FOR USE IN PREVENTING OR TREATING CANCER, AUTOIMMUNE DISEASE AND BRAIN DISEASE CONTAINING THE SAME AS AN ACTIVE INGREDIENT". Paragraph 321-325. . Retrieved 2018/12/02.
• 2、 -. "Imidazole derivatives, its pharmaceutical composition and use thereof". Paragraph 0199-0200. . Retrieved 2017/02/24.