2-Amino-4,5-difluorobenzonitrile

Base Information

• Chemical Name: 2-Amino-4,5-difluorobenzonitrile
• CAS No.: 219823-49-1
• Molecular Formula: C7H4F2N2
• Molecular Weight: 154.119
• Hs Code.: 2926907090
• DSSTox Substance ID: DTXSID20446709
• Wikidata: Q82265423
• Mol file: 219823-49-1.mol

Synonyms:2-AMINO-4,5-DIFLUOROBENZONITRILE;219823-49-1;Benzonitrile, 2-amino-4,5-difluoro- (9CI);2-Cyano-4,5-difluoroaniline;SCHEMBL404483;DTXSID20446709;WQDUYGGOVGUBMO-UHFFFAOYSA-N;MFCD09835282;AKOS006328968;SB76009;AC-26107;AS-33144;Benzonitrile,2-amino-4,5-difluoro-(9CI);CS-0037497;FT-0687058;A18463

Chemical Property of 2-Amino-4,5-difluorobenzonitrile

Chemical Property:

• Vapor Pressure: 0.0023mmHg at 25°C
• Refractive Index: 1.533
• Boiling Point: 288.7 °C at 760 mmHg
• PKA: 0.86±0.10(Predicted)
• Flash Point: 128.4 °C
• PSA: 49.81000
• Density: 1.36 g/cm³
• LogP: 1.99988
• Storage Temp.: Sealed in dry,Room Temperature
• 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:

97% ^*data from raw suppliers

2-Amino-4,5-difluorobenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C(=CC(=C1F)F)N)C#N

Technology Process of 2-Amino-4,5-difluorobenzonitrile

There total 4 articles about 2-Amino-4,5-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: 39.0%

4,5-difluoro-2-nitro-benzonitrile (165671-05-6) → 2-amino-4,5-difluorobenzonitrile (219823-49-1)

Guidance literature:

With sodium dithionite; water; In ethanol; Reflux;

Reference yield:

zinc(II) cyanide (557-21-1) + 2-bromo-4,5-difluoro-aniline (64695-79-0) → 2-amino-4,5-difluorobenzonitrile (219823-49-1)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; In N,N-dimethyl-formamide; at 120 ℃; for 0.5h; Inert atmosphere; Microwave irradiation;

Reference yield:

4,5-difluoro-2-nitrobenzoic acid (20372-63-8) → 2-amino-4,5-difluorobenzonitrile (219823-49-1)

Guidance literature:

Multi-step reaction with 3 steps

1.1: thionyl chloride / 1 h / Reflux

1.2: 2 h / 0 °C

2.1: triethylamine; trifluoroacetic anhydride / dichloromethane / 1 h / 20 °C

3.1: water; sodium dithionite / ethanol / Reflux

With thionyl chloride; sodium dithionite; water; triethylamine; trifluoroacetic anhydride; In ethanol; dichloromethane;

upstream raw materials:

4,5-difluoro-2-nitro-benzonitrile

4,5-difluoro-2-nitrobenzoic acid

4,5-difluoro-2-nitro-phenylacetamide

zinc(II) cyanide

Downstream raw materials:

ethyl 2-cyano-4,5-difluorophenylcarbamate