2-(Phenylamino)propanenitrile

Base Information

• Chemical Name: 2-(Phenylamino)propanenitrile
• CAS No.: 2182-39-0
• Molecular Formula: C9H10N2
• Molecular Weight: 146.192
• Hs Code.: 2926909090
• European Community (EC) Number: 826-878-2
• DSSTox Substance ID: DTXSID301307935
• Nikkaji Number: J140.759G
• Mol file: 2182-39-0.mol

Synonyms:2-(phenylamino)propanenitrile;2182-39-0;2-anilinopropanenitrile;2-Phenylamino-propionitrile;anilinopropionitrile;MFCD12816738;SCHEMBL141473;OBJMWYAZGBFFNS-UHFFFAOYSA-N;DTXSID301307935;CAA18239;AKOS010213771;BS-12306;SY027832;CS-0154985;EN300-90387;A855962

Chemical Property of 2-(Phenylamino)propanenitrile

Chemical Property:

• Melting Point: 92 °C(Solv: benzene (71-43-2))
• Boiling Point: 304.7±25.0 °C(Predicted)
• PKA: 1.70±0.50(Predicted)
• PSA: 35.82000
• Density: 1.077±0.06 g/cm3(Predicted)
• LogP: 2.08358
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 146.084398327
• Heavy Atom Count: 11
• Complexity: 150

Purity/Quality:

97% ^*data from raw suppliers

2-(Phenylamino)propanenitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C#N)NC1=CC=CC=C1

Technology Process of 2-(Phenylamino)propanenitrile

There total 13 articles about 2-(Phenylamino)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: 89.0%

aniline (62-53-3) + 2-bromopropionitrile (19481-82-4) → 2-anilinopropionitrile (2182-39-0)

Guidance literature:

With caesium carbonate; In N,N-dimethyl-formamide; at 80 ℃; for 10h;

DOI:10.1039/c7cc05315k

Reference yield: 65.0%

Acetyl cyanide (631-57-2) + acetaldehyde (75-07-0,9002-91-9) + aniline (62-53-3) → 2-anilinopropionitrile (2182-39-0)

Guidance literature:

With N,N-dimethyl-cyclohexanamine; In water; at 20 ℃; for 5h;

DOI:10.1039/b914151k

Reference yield:

acrylonitrile (107-13-1,25014-41-9) + aniline (62-53-3) → 2-anilinopropionitrile (2182-39-0) + N-cyanoethylaniline (1075-76-9)

Guidance literature:

With C₂₅H₂₃Cl₅N₂Ru; potassium carbonate; In toluene; at 100 ℃; for 20h; Reagent/catalyst; Solvent; Catalytic behavior; Inert atmosphere; Autoclave;

DOI:10.1007/s11243-021-00456-6

upstream raw materials:

hydrogen cyanide

N,N'-diphenyl-ethylidenediamine

N-ethylideneaniline

acetaldehyde

Downstream raw materials:

N²-phenylpropane-1,2-diamine

N-nitroso-N-phenyl-alanine nitrile

2-(phenylamino)propanamide

N-(Cyano-methyl-methyl)-2-nitro-N-phenyl-benzamide