3-[(2-Methylphenyl)amino]propanenitrile

Base Information

• Chemical Name: 3-[(2-Methylphenyl)amino]propanenitrile
• CAS No.: 1076-77-3
• Molecular Formula: C10H12 N2
• Molecular Weight: 160.219
• Hs Code.: 2926909090
• European Community (EC) Number: 654-505-1
• NSC Number: 84258
• DSSTox Substance ID: DTXSID30292633
• Nikkaji Number: J37.703A
• Wikidata: Q82031018
• Mol file: 1076-77-3.mol

Synonyms:1076-77-3;3-(O-TOLUIDINO)PROPIONITRILE;Propanenitrile,3-[(2-methylphenyl)amino]-;3-[(2-methylphenyl)amino]propanenitrile;3-(2-methylanilino)propanenitrile;NSC84258;SCHEMBL2228032;DTXSID30292633;NSC-84258;AKOS002663258

Chemical Property of 3-[(2-Methylphenyl)amino]propanenitrile

Chemical Property:

• Vapor Pressure: 8.14E-05mmHg at 25°C
• Melting Point: 108 °C
• Boiling Point: 341.3°C at 760 mmHg
• PKA: 3.58±0.50(Predicted)
• Flash Point: 160.2°C
• PSA: 35.82000
• Density: 1.057g/cm³
• LogP: 2.39358
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 160.100048391
• Heavy Atom Count: 12
• Complexity: 168

Purity/Quality:

98%min ^*data from raw suppliers

3-O-Tolylaminopropionitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=CC=C1NCCC#N

Technology Process of 3-[(2-Methylphenyl)amino]propanenitrile

There total 4 articles about 3-[(2-Methylphenyl)amino]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: 92.0%

acrylonitrile (107-13-1,25014-41-9) + o-toluidine (95-53-4) → 3-(o-tolylamino)propanenitrile (1076-77-3)

Guidance literature:

With Ps-AlCl₃; at 70 ℃; for 2.4h; chemoselective reaction;

DOI:10.1016/j.tet.2012.12.037

Reference yield:

acrylonitrile (107-13-1,25014-41-9) + o-toluidine (95-53-4) → 3-(o-tolylamino)propanenitrile (1076-77-3) + o-tolylimino-di-propionitrile

Guidance literature:

With copper(l) chloride;

DOI:10.1039/jr9530001817

Reference yield:

3-diethylaminopropionitrile (5351-04-2) + o-toluidine (95-53-4) → 3-(o-tolylamino)propanenitrile (1076-77-3)

Guidance literature:

upstream raw materials:

acrylonitrile

o-toluidine

3-diethylaminopropionitrile

Downstream raw materials:

(Z)-3-[(2-Cyano-ethyl)-o-tolyl-carbamoyl]-acrylic acid

N-cinnamoyl-N-cyanoethyl-N-o-methylaniline

1-(anilinomalonyl)-3-(N-o-methylanilino-N-β-cyanoethylamino)-5-phenylpyrazoline

3-{3-[(2-Cyano-ethyl)-o-tolyl-amino]-5-phenyl-4,5-dihydro-pyrazol-1-yl}-3-oxo-N-p-tolyl-propionamide