1,2-Benzenedicarbonitrile, 4,5-dimethyl-

Base Information

• Chemical Name: 1,2-Benzenedicarbonitrile, 4,5-dimethyl-
• CAS No.: 36360-43-7
• Molecular Formula: C10H8N2
• Molecular Weight: 156.187
• DSSTox Substance ID: DTXSID20484727
• Nikkaji Number: J758.203J
• Wikidata: Q82323306
• Mol file: 36360-43-7.mol

Synonyms:36360-43-7;1,2-Benzenedicarbonitrile, 4,5-dimethyl-;4,5-Dimethylphthalonitrile;4,5-dimethylbenzene-1,2-dicarbonitrile;4,5-Dimethyl-phthalonitrile;1,2-Dicyano-4,5-p-Tolylthiobenzene;SCHEMBL8954330;DTXSID20484727;MFCD28964903;AKOS022635515;SB36843;AS-76429;CS-0451687;FT-0741455;F21314

Chemical Property of 1,2-Benzenedicarbonitrile, 4,5-dimethyl-

Chemical Property:

• Melting Point: 170-172 °C(Solv: benzene (71-43-2))
• Boiling Point: 340.5±30.0 °C(Predicted)
• PSA: 47.58000
• Density: 1.09±0.1 g/cm3(Predicted)
• LogP: 2.04676
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 156.068748264
• Heavy Atom Count: 12
• Complexity: 224

Purity/Quality:

97% ^*data from raw suppliers

4,5-Dimethyl-phthalonitrile 96% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1C)C#N)C#N

Technology Process of 1,2-Benzenedicarbonitrile, 4,5-dimethyl-

There total 9 articles about 1,2-Benzenedicarbonitrile, 4,5-dimethyl- 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: 96.0%

zinc(II) cyanide (557-21-1) + 1,2-dibromo-4,5-dimethylbenzene (24932-48-7) → 1,2-dicyano-4,5-p-tolylthiobenzene (36360-43-7)

Guidance literature:

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; polymethylhydroxysilane; In N,N-dimethyl acetamide; at 110 ℃; for 2h;

DOI:10.1055/s-2008-1078269

Reference yield: 91.0%

1,2-dibromo-4,5-dimethylbenzene (24932-48-7) + copper(l) cyanide → 1,2-dicyano-4,5-p-tolylthiobenzene (36360-43-7)

Guidance literature:

1,2-dibromo-4,5-dimethylbenzene; copper(l) cyanide; In N,N-dimethyl-formamide; at 160 ℃; for 87h; Schlenk technique;

With ammonia; In water; N,N-dimethyl-formamide; for 3h;

DOI:10.1039/d1dt00941a

Reference yield: 70.0%

sodium cyanide (143-33-9,25596-52-5) + 5,6-dimethyl-2,6-dinitrocyclohexa-2,4-dienyl methyl ether (99321-70-7) → 1,2-dicyano-4,5-p-tolylthiobenzene (36360-43-7) + 2,3-dimethyl-6-nitrobenzonitrile (15089-77-7)

Guidance literature:

In acetonitrile;

upstream raw materials:

sodium cyanide

5,6-dimethyl-2,6-dinitrocyclohexa-2,4-dienyl methyl ether

(1R,3aR,4S,7aS)-7a-Hydroxy-1,2-dimethyl-5-oxo-5,7a-dihydro-1H-1,4-methano-indene-3a,4-dicarbonitrile

1,2-dibromo-4,5-dimethylbenzene

Downstream raw materials:

4,5-di(bromomethyl)-1,2-dicyanobenzene

4-(bromomethyl)-5-methylphthalonitrile

4-diethoxyphosphorylmethyl-5-methylphthalonitrile

tetraethyl (4,5-dicyano-1,2-phenylene)bis(methylene)diphosphonate