3,5-Dicyanotoluene

Base Information

• Chemical Name: 3,5-Dicyanotoluene
• CAS No.: 39718-07-5
• Molecular Formula: C9H6 N2
• Molecular Weight: 142.16
• Hs Code.: 2926909090
• European Community (EC) Number: 641-244-3
• DSSTox Substance ID: DTXSID80371129
• Nikkaji Number: J267.298G
• Wikidata: Q82158384
• Mol file: 39718-07-5.mol

Synonyms:3,5-Dicyanotoluene;39718-07-5;5-Methylisophthalonitrile;5-methylbenzene-1,3-dicarbonitrile;5-Methyl-isophthalonitrile;SCHEMBL1004620;DTXSID80371129;MFCD00052016;CS-0367103;FT-0620660;A824706

Chemical Property of 3,5-Dicyanotoluene

Chemical Property:

• Vapor Pressure: 0.0049mmHg at 25°C
• Melting Point: 166-168°C
• Boiling Point: 276.1°Cat760mmHg
• Flash Point: 128.2°C
• PSA: 47.58000
• Density: 1.12g/cm³
• LogP: 1.73836
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 142.053098200
• Heavy Atom Count: 11
• Complexity: 202

Purity/Quality:

97% ^*data from raw suppliers

5-Methylisophthalonitrile 98% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 22
• Safety Statements: 22-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)C#N)C#N

Technology Process of 3,5-Dicyanotoluene

There total 9 articles about 3,5-Dicyanotoluene 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: 63.0%

zinc(II) cyanide (557-21-1) + 3,5-dibromotoluene (1611-92-3) → 5-methylbenzene-1,3-dicarbonitrile (39718-07-5)

Guidance literature:

1,1'-bis-(diphenylphosphino)ferrocene; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; In N,N-dimethyl-formamide; at 110 - 120 ℃; for 22h; Inert atmosphere;

Reference yield: 35.0%

5-methylisophthalic aicd (499-49-0) → 5-methylbenzene-1,3-dicarbonitrile (39718-07-5)

Guidance literature:

With phosphorus pentachloride; toluene-4-sulfonamide; at 200 - 205 ℃;

DOI:10.1021/jo00290a041

Reference yield:

1,3,5-trimethyl-benzene (108-67-8) → 5-methylbenzene-1,3-dicarbonitrile (39718-07-5) + 1,3,5-tricyanobenzene (10365-94-3,88830-25-5)

Guidance literature:

With air; vanadium oxide-aluminium oxide catalyst; ammonia;

upstream raw materials:

5-methyl-isophthalic acid diamide

1,3,5-trimethyl-benzene

Hexamethyldisiloxane

1,3,5-tricyanobenzene

Downstream raw materials:

α-Bromo-3,5-dicyanotoluene

1,3,5-tricyanobenzene

3-cyano-5-methylphenylamidoxime

2-amino-5-methylbenzene-1,3-dicarbonitrile