3-Amino-2,6-difluorobenzonitrile

Base Information

• Chemical Name: 3-Amino-2,6-difluorobenzonitrile
• CAS No.: 143879-78-1
• Molecular Formula: C7H4F2N2
• Molecular Weight: 154.119
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID90429009
• Wikidata: Q72435861
• Mol file: 143879-78-1.mol

Synonyms:3-Amino-2,6-difluorobenzonitrile;143879-78-1;2,4-difluoro-3-cyanoaniline;Benzonitrile, 3-amino-2,6-difluoro-;MFCD00120310;Benzonitrile, 3-?amino-?2,?6-?difluoro-;SCHEMBL2597730;DTXSID90429009;RXLFDOQOCRNACG-UHFFFAOYSA-N;AMY28362;STK744184;AKOS005257760;SB76295;SY010276;TS-02051;CS-0099176;FT-0602691;EN300-1295174;A808123;J-511527

Chemical Property of 3-Amino-2,6-difluorobenzonitrile

Chemical Property:

• Vapor Pressure: 0.009mmHg at 25°C
• Refractive Index: 1.533
• Boiling Point: 266.055 °C at 760 mmHg
• PKA: 1.45±0.10(Predicted)
• Flash Point: 114.707 °C
• PSA: 49.81000
• Density: 1.361 g/cm³
• LogP: 1.99988
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: 1.2
• 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:

97% ^*data from raw suppliers

3-Amino-2,6-difluorobenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1N)F)C#N)F

Technology Process of 3-Amino-2,6-difluorobenzonitrile

There total 2 articles about 3-Amino-2,6-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: 76.0%

2,6-difluoro-3-nitrobenzonitrile (143879-77-0) → 3-amino-2,6-difluoro-benzonitrile (143879-78-1)

Guidance literature:

With hydrogenchloride; acetic acid; tin(ll) chloride; 1.) 0 deg C, 30 min, 2.) RT, 18 h;

DOI:10.1002/jhet.5570290440

Reference yield:

2,6 difluorobenzonitrile (1897-52-5) → 3-amino-2,6-difluoro-benzonitrile (143879-78-1)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfuric acid; nitric acid / 5 h / -10 - 20 °C

2: ammonium chloride; iron / isopropyl alcohol; water / 10 h / 80 °C

With sulfuric acid; nitric acid; iron; ammonium chloride; In water; isopropyl alcohol;

Reference yield: 79.0%

1-Bromononane (693-58-3) + 3-amino-2,6-difluoro-benzonitrile (143879-78-1) → 2,6-difluoro-3-(nonylamino)benzonitrile

Guidance literature:

With potassium carbonate; potassium iodide; In N,N-dimethyl-formamide; at 110 ℃; for 14h;

DOI:10.1016/j.ejmech.2018.11.052

upstream raw materials:

2,6-difluoro-3-nitrobenzonitrile

2,6 difluorobenzonitrile

Downstream raw materials:

2,6-difluoro-3-[5-(3-morpholin-4-ylphenoxy)-pyrimidin-2-ylamino]-benzonitrile

4-bromo-2,6-difluorobenzenonitrile