2-Amino-3,5-difluorobenzonitrile

Base Information

• Chemical Name: 2-Amino-3,5-difluorobenzonitrile
• CAS No.: 126674-94-0
• Molecular Formula: C7H4F2N2
• Molecular Weight: 154.12
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID30562626
• Wikidata: Q82446875
• Mol file: 126674-94-0.mol

Synonyms:2-AMINO-3,5-DIFLUOROBENZONITRILE;126674-94-0;Benzonitrile, 2-amino-3,5-difluoro-;SCHEMBL2652439;DTXSID30562626;CNKCTXYYABVMLS-UHFFFAOYSA-N;CL8135;MFCD18826239;AKOS017413634;DS-9836;AC-28612;2-Amino-3 pound not5-difluorobenzonitrile;CS-0097031;A889386

Chemical Property of 2-Amino-3,5-difluorobenzonitrile

Chemical Property:

• Boiling Point: 245.9±40.0 °C(Predicted)
• PKA: 0.48±0.10(Predicted)
• PSA: 49.81000
• Density: 1.36±0.1 g/cm3(Predicted)
• LogP: 1.99988
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 154.03425446
• Heavy Atom Count: 11
• Complexity: 186

Purity/Quality:

98% ^*data from raw suppliers

2-Amino-3,5-difluorobenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Amino-3,5-difluorobenzonitrile

There total 1 articles about 2-Amino-3,5-difluorobenzonitrile 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: 68.8%

2-bromo-4,6-difluoroaniline (444-14-4) + copper(l) cyanide → 2-amino-3,5-difluorobenzonitrile (126674-94-0)

Guidance literature:

In 1-methyl-pyrrolidin-2-one; at 140 ℃; for 16h;

Reference yield: 40.61%

1,5-dibromopentan-3-amine (21925-80-4) + 2-amino-3,5-difluorobenzonitrile (126674-94-0) → 2-(4-aminopiperidin-1-yl)-3,5-difluorobenzonitrile

Guidance literature:

In butan-1-ol; for 16h;

Reference yield: 30.0%

2-amino-3,5-difluorobenzonitrile (126674-94-0) → 3,5-difluoro-4-iodobenzonitrile

Guidance literature:

2-amino-3,5-difluorobenzonitrile; With toluene-4-sulfonic acid; In acetonitrile; at 10 - 15 ℃;

With potassium iodide; sodium nitrite; In water; acetonitrile; at 10 - 20 ℃; for 2.16667h;

DOI:10.1039/d0cc03822a

upstream raw materials:

2-bromo-4,6-difluoroaniline

Refernces