4-tert-Butylphthalonitrile

Base Information

• Chemical Name: 4-tert-Butylphthalonitrile
• CAS No.: 32703-80-3
• Molecular Formula: C12H12N2
• Molecular Weight: 184.241
• Hs Code.: 29269090
• European Community (EC) Number: 251-166-8
• DSSTox Substance ID: DTXSID90186382
• Nikkaji Number: J208.146F
• Mol file: 32703-80-3.mol

Synonyms:4-tert-Butylphthalonitrile;32703-80-3;4-(tert-Butyl)phthalonitrile;4-tert-butylbenzene-1,2-dicarbonitrile;4-t-butylphthalonitrile;4-Tert-Butylphtalonitrile;1,2-Benzenedicarbonitrile, 4-(1,1-dimethylethyl)-;4-(1,1-Dimethylethyl)benzene-1,2-dicarbonitrile;EINECS 251-166-8;MFCD00060112;Tert-Butylphthalonitrile;SCHEMBL497451;DTXSID90186382;4-tert-Butyl-1,2-dicyanobenzene;4-tert-Butylphthalonitrile, 98%;CL4140;AKOS002311841;AS-58759;B1334;CS-0154906;FT-0692593;A851577;1,2-Benzenedicarbonitrile, 4-(1,1-dimethylethyl)-Phthalonitrile

Chemical Property of 4-tert-Butylphthalonitrile

Chemical Property:

• Melting Point: 49-51 °C(lit.)
• Refractive Index: 1.6266 (estimate)
• Boiling Point: 331 °C at 760 mmHg
• Flash Point: 152.7 °C
• PSA: 47.58000
• Density: 1.04 g/cm³
• LogP: 2.72746
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 184.100048391
• Heavy Atom Count: 14
• Complexity: 293

Purity/Quality:

97% ^*data from raw suppliers

4-(tert-Butyl)phthalonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-tert-Butylphthalonitrile

There total 15 articles about 4-tert-Butylphthalonitrile 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: 99.4%

4-tert-Butylphthalsaeurediamid (52319-96-7) → 4-(t-butyl)phthalonitrile (32703-80-3)

Guidance literature:

With phosphorus pentoxide; In acetonitrile; Reflux;

Reference yield: 97.8%

1,2-dibromo-4-(1,1-dimethylethyl)benzene (6683-75-6) + potassium hexacyanoferrate(III) → 4-(t-butyl)phthalonitrile (32703-80-3)

Guidance literature:

With copper acetylacetonate; 1,8-diazabicyclo[5.4.0]undec-7-ene; silver carbonate; at 100 ℃; Reagent/catalyst; Temperature;

Reference yield: 84.0%

tert-butylmercury chloride (38442-51-2) + phthalonitrile (91-15-6) → 4-(t-butyl)phthalonitrile (32703-80-3) + 1,5-di-tert-butyl-2,3-dicyanobenzene (36360-48-2)

Guidance literature:

With 1,4-diaza-bicyclo[2.2.2]octane; In dimethyl sulfoxide; at 35 - 40 ℃; for 3h; Irradiation;

DOI:10.1021/ja971809n

upstream raw materials:

1,2-dibromo-4-(1,1-dimethylethyl)benzene

copper(I) cyanide

4-tert-Butylphthalsaeurediamid

tert-butylmercury chloride

Downstream raw materials:

5-tert-butyl-1H-isoindole-1,3-(2H)-diimine

tetra-tert-butylvanadylphthalocyanine

2,9,16-tri-(tert-butyl)-23-(4-methoxycarbonylphenyl)phthalocyanine

2,9,16-tri-(tert-butyl)-23,24-bis(4-methoxycarbonylphenyl)phthalocyanine