Pyridinitril

Base Information

• Chemical Name: Pyridinitril
• CAS No.: 1086-02-8
• Molecular Formula: C13H5Cl2N3
• Molecular Weight: 274.109
• Hs Code.: 2933399052
• European Community (EC) Number: 214-119-2
• UNII: 09I841O866
• DSSTox Substance ID: DTXSID7042358
• Nikkaji Number: J7.248F
• Wikidata: Q27155727
• ChEMBL ID: CHEMBL4575407
• Mol file: 1086-02-8.mol

Synonyms:Pyridinitril;1086-02-8;Pyridinitrile;Culvan;DDPP;Caswell No. 323G;Pyridinitril [ISO:BSI];2,6-dichloro-4-phenylpyridine-3,5-dicarbonitrile;IT-3296;3,5-PYRIDINEDICARBONITRILE, 2,6-DICHLORO-4-PHENYL-;EINECS 214-119-2;2,6-Dichloro-4-phenylpyridinedicarbonitrile-3,5;EPA Pesticide Chemical Code 323800;BRN 0414174;2,6-Dichloro-3,5-dicyano-4-phenylpyridine;2,6-Dichlor-4-phenylpyridin-3,5-dicarbonitril;UNII-09I841O866;2,6-Dichlor-4-phenylpyridin-3,5-dicarbonitril [German];09I841O866;2,6-Dichloro-4-phenyl-3,5-pyridinedicarbonitrile;PYRIDINITRIL [ISO];C13H5Cl2N3;SCHEMBL161948;3,5-Pyridinedicarbonitrile,2,6-dichloro-4-phenyl-;CHEMBL4575407;DTXSID7042358;CHEBI:82073;C13-H5-Cl2-N3;AKOS015913888;IT 3296;LS-131151;FT-0723025;C18931;2,6-Dichloro-4-phenyl-3,5-pyridinedicarbonitrile #;Q27155727

Chemical Property of Pyridinitril

Chemical Property:

• Vapor Pressure: 3.4E-08mmHg at 25°C
• Melting Point: 203-204 °C
• Refractive Index: 1.657
• Boiling Point: 447.3 °C at 760 mmHg
• PKA: -8.78±0.10(Predicted)
• Flash Point: 224.3 °C
• PSA: 60.47000
• Density: 1.48 g/cm³
• LogP: 3.79876
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 272.9860526
• Heavy Atom Count: 18
• Complexity: 360

Purity/Quality:

98%,99%, ^*data from raw suppliers

2,6-DICHLORO-4-PHENYLPYRIDINE-3,5-DICARBONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)Cl)Cl)C#N

Technology Process of Pyridinitril

There total 3 articles about Pyridinitril 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: 68.0%

6-amino-2-chloro-4-phenylpyridine-3,5-dicarbonitrile (96583-92-5) → 2,6-dichloro-4-phenylpyridine-3,5-dicarbonitrile (1086-02-8)

Guidance literature:

With 2,2-dimethyl-1-nitro-propane; copper dichloride; In acetonitrile; at 65 ℃; for 8h;

DOI:10.1016/j.bmcl.2009.06.099

Reference yield:

2-hydroxy-6-amino-4-phenylpyridine-3,5-dicarbonitrile (67720-42-7) → 2,6-dichloro-4-phenylpyridine-3,5-dicarbonitrile (1086-02-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 33 percent / PCl₅, POCl₃ / 24 h / Heating

2: 63 percent / CuCl₂, i-amyl nitrile / acetonitrile / 5 h / 65 °C

With phosphorus pentachloride; copper dichloride; trichlorophosphate; isopentyl nitrite; In acetonitrile;

Reference yield:

→ 2,6-dichloro-4-phenylpyridine-3,5-dicarbonitrile (1086-02-8)

Guidance literature:

4-Phenyl-3,5-dicyano-6-hydroxy-2-pyridon;

upstream raw materials:

6-amino-2-chloro-4-phenylpyridine-3,5-dicarbonitrile

2-hydroxy-6-amino-4-phenylpyridine-3,5-dicarbonitrile

Downstream raw materials:

ethyl 3,5-diamino-4-phenyldithieno<3',2'-e:2,3-b>pyridine-2,6-dicarboxylate

ethyl 3,5-di(pyrrol-1-yl)-4-phenyldithieno<3',2'-e:2,3-b>pyridine-2,6-dicarboxylate

4-phenyl-2,6-di(pyrrolidine-1-carbonyl)-3,5-di(pyrrol-1-yl)dithieno<3',2'-e:2,3-b>pyridine

3-amino-6-chloro-4-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile