1,2-Benzenedicarbonitrile, 4-[4-(1,1-dimethylethyl)phenoxy]-

Base Information

• Chemical Name: 1,2-Benzenedicarbonitrile, 4-[4-(1,1-dimethylethyl)phenoxy]-
• CAS No.: 125023-51-0
• Molecular Formula: C18H16N2O
• Molecular Weight: 276.338
• European Community (EC) Number: 651-756-9
• DSSTox Substance ID: DTXSID00357445
• Nikkaji Number: J684.037J
• Wikidata: Q82137347
• Mol file: 125023-51-0.mol

Synonyms:125023-51-0;1,2-Benzenedicarbonitrile, 4-[4-(1,1-dimethylethyl)phenoxy]-;4-(4-TERT-BUTYL-PHENOXY)-PHTHALONITRILE;Oprea1_380236;SCHEMBL7269840;DTXSID00357445;4-(4-t-butyl-phenoxy)-phthalonitrile;AKOS001206820;NCGC00335206-01;AB01327916-02;Z57151567;4-[4-(TERT-BUTYL)PHENOXY]-2-CYANOPHENYL CYANIDE

Chemical Property of 1,2-Benzenedicarbonitrile, 4-[4-(1,1-dimethylethyl)phenoxy]-

Chemical Property:

• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 276.126263138
• Heavy Atom Count: 21
• Complexity: 439

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)OC2=CC(=C(C=C2)C#N)C#N

Technology Process of 1,2-Benzenedicarbonitrile, 4-[4-(1,1-dimethylethyl)phenoxy]-

There total 3 articles about 1,2-Benzenedicarbonitrile, 4-[4-(1,1-dimethylethyl)phenoxy]- 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: 89.4%

para-tert-butylphenol (98-54-4) + 4-Nitrophthalonitrile (31643-49-9) → 4-(4–tert-butylphenoxy) phthalonitrile (125023-51-0)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 24h; Inert atmosphere;

DOI:10.1142/S1088424616500188

Reference yield:

4-nitrophthalic amide (13138-53-9) → 4-(4–tert-butylphenoxy) phthalonitrile (125023-51-0)

Guidance literature:

Multi-step reaction with 2 steps

1: SOCl₂, DMF / 1) 5 deg C, 10min. 2a) 45min, 5 deg C 2b) 2h, RT

2: 68 percent / LiOH / dimethylsulfoxide / 72 h / 25 °C

With lithium hydroxide; thionyl chloride; N,N-dimethyl-formamide; In dimethyl sulfoxide;

DOI:10.1021/jo00294a032

Reference yield:

→ 4-(4–tert-butylphenoxy) phthalonitrile (125023-51-0)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 70 ℃;

upstream raw materials:

para-tert-butylphenol

4-Nitrophthalonitrile

4-nitrophthalic amide

Downstream raw materials:

[zinc(tetra(tert-butyl-phenoxy)phthalocyanine)]

tetra-β-(4-tert-butylphenoxy)phthalocyanine

6-(p-tert-butylphenoxy)-1,3-dihydro-1,3-diiminoisoindole