4-Amino-3-formylbenzonitrile

Base Information

• Chemical Name: 4-Amino-3-formylbenzonitrile
• CAS No.: 679809-59-7
• Molecular Formula: C8H6N2O
• Molecular Weight: 146.148
• DSSTox Substance ID: DTXSID901309565
• Nikkaji Number: J1.857.534E
• Mol file: 679809-59-7.mol

Synonyms:4-Amino-3-formylbenzonitrile;679809-59-7;SCHEMBL9141551;DTXSID901309565;AKOS006348629;DA-03681

Chemical Property of 4-Amino-3-formylbenzonitrile

Chemical Property:

• Boiling Point: 292.4±30.0 °C(Predicted)
• PKA: -2.52±0.10(Predicted)
• PSA: 66.88000
• Density: 1.24±0.1 g/cm3(Predicted)
• LogP: 1.53418
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 146.048012819
• Heavy Atom Count: 11
• Complexity: 194

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C#N)C=O)N

Technology Process of 4-Amino-3-formylbenzonitrile

There total 2 articles about 4-Amino-3-formylbenzonitrile 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:

2-bromo-4-cyanoaniline (50397-74-5) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 2-formyl-4-cyanoaniline (679809-59-7)

Guidance literature:

With n-butyllithium; at -78 ℃;

DOI:10.1246/cl.2003.114

Reference yield:

4-Aminobenzonitrile (873-74-5) → 2-formyl-4-cyanoaniline (679809-59-7)

Guidance literature:

Multi-step reaction with 2 steps

1: NBS

2: n-BuLi / -78 °C

With N-Bromosuccinimide; n-butyllithium;

DOI:10.1246/cl.2003.114

Reference yield:

4-octyloxybenzoic acid chloride (40782-53-4) + 2-formyl-4-cyanoaniline (679809-59-7) → N-(4-cyano-2-formyl-phenyl)-4-octyloxy-benzamide

Guidance literature:

DOI:10.1246/cl.2003.114

upstream raw materials:

2-bromo-4-cyanoaniline

N,N-dimethyl-formamide

4-Aminobenzonitrile