3-(4-Bromoanilino)propionitrile

Base Information

• Chemical Name: 3-(4-Bromoanilino)propionitrile
• CAS No.: 98948-13-1
• Molecular Formula: C₉H₉BrN₂
• Molecular Weight: 225.088
• European Community (EC) Number: 667-487-5
• ChEMBL ID: CHEMBL4918514
• Mol file: 98948-13-1.mol

Synonyms:SCHEMBL6093032;CHEMBL4918514;AKOS001062267;3-(4-BROMOANILINO)PROPIONITRILE;NCGC00325121-01;AB01320098-02;Z56855204

Chemical Property of 3-(4-Bromoanilino)propionitrile

Chemical Property:

• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 223.99491
• Heavy Atom Count: 12
• Complexity: 165

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1NCCC#N)Br

Technology Process of 3-(4-Bromoanilino)propionitrile

There total 1 articles about 3-(4-Bromoanilino)propionitrile 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: 37.7%

2-cyanoethylamine (151-18-8,60585-38-8) + 1,4-bromoiodobenzene (589-87-7) → 3-((4-bromophenyl)amino)propanenitrile (98948-13-1)

Guidance literature:

With copper(l) iodide; dimethylaminoacetic acid; caesium carbonate; In dimethyl sulfoxide; at 70 ℃; for 7.5h;

Reference yield: 79.93%

3-((4-bromophenyl)amino)propanenitrile (98948-13-1) + bis(pinacol)diborane (73183-34-3) → 3-((4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)amino)propanenitrile

Guidance literature:

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 110 ℃; for 24h;

Reference yield: 73.0%

2-amino-4,5-dimethylthiophene-3-carbonitrile (4651-94-9) + 3-((4-bromophenyl)amino)propanenitrile (98948-13-1) → 2-[2-(4-bromo-phenylamino)-ethyl]-5,6-dimethyl-thieno[2,3-d]pyrimidin-4-ylamine

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; for 6h;

upstream raw materials:

2-cyanoethylamine

1,4-bromoiodobenzene

Downstream raw materials:

N-{1-[(4-Bromo-phenyl)-(2-cyano-ethyl)-amino]-2,2,2-trichloro-ethyl}-formamide

(4-Bromo-phenyl)-[2-(3,3-dimethyl-3,4-dihydro-isoquinolin-1-yl)-ethyl]-amine