1,2-Benzenedicarbonitrile, 4,5-dibromo-3,6-dibutoxy-

Base Information

• Chemical Name: 1,2-Benzenedicarbonitrile, 4,5-dibromo-3,6-dibutoxy-
• CAS No.: 288303-40-2
• Molecular Formula: C16H18Br2N2O2
• Molecular Weight: 430.139
• DSSTox Substance ID: DTXSID70579319
• Nikkaji Number: J1.436.361K
• Wikidata: Q82469805
• Mol file: 288303-40-2.mol

Synonyms:288303-40-2;1,2-Benzenedicarbonitrile, 4,5-dibromo-3,6-dibutoxy-;4,5-DIBROMO-3,6-DIBUTOXYBENZENE-1,2-DICARBONITRILE;SCHEMBL7573040;DTXSID70579319;4,5-Dibromo-3,6-dibutoxyphthalonitrile

Chemical Property of 1,2-Benzenedicarbonitrile, 4,5-dibromo-3,6-dibutoxy-

Chemical Property:

• XLogP3: 5.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 429.97145
• Heavy Atom Count: 22
• Complexity: 388

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCOC1=C(C(=C(C(=C1C#N)C#N)OCCCC)Br)Br

Technology Process of 1,2-Benzenedicarbonitrile, 4,5-dibromo-3,6-dibutoxy-

There total 2 articles about 1,2-Benzenedicarbonitrile, 4,5-dibromo-3,6-dibutoxy- 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: 83.6%

4,5-dibromo-3,6-dihydroxy phthalonitrile (4593-01-5) + butan-1-ol (71-36-3) → 4,5-Dibromo-3,6-dibutoxyphthalonitrile (288303-40-2)

Guidance literature:

With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 20 ℃; for 10h;

DOI:10.1002/1521-3765(20001103)6:21<3958::AID-CHEM3958>3.0.CO;2-Y

Reference yield:

2,3-dicyano-1,4-hydroquinone (4733-50-0) → 4,5-Dibromo-3,6-dibutoxyphthalonitrile (288303-40-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 66.1 percent / NBS; aq. Na₂S₂O₅ / 2-methyl-propan-2-ol

2: 83.6 percent / triphenylphosphine; diisopropyl azodicarboxylate / tetrahydrofuran / 10 h / 20 °C

With sodium metabisulfite; N-Bromosuccinimide; di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; tert-butyl alcohol;

DOI:10.1002/1521-3765(20001103)6:21<3958::AID-CHEM3958>3.0.CO;2-Y

Reference yield: 87.9%

2-(tri-n-butyl)stannyl-5,2'-bithiophene (162717-58-0) + 4,5-Dibromo-3,6-dibutoxyphthalonitrile (288303-40-2) → 3,6-dibutoxy-4,5-bis([2,2'-bithiophene]-5-yl)phthalonitrile (365218-23-1)

Guidance literature:

bis-triphenylphosphine-palladium(II) chloride; In N,N-dimethyl-formamide; at 60 - 70 ℃; for 56h;

DOI:10.1021/jo010384r

upstream raw materials:

4,5-dibromo-3,6-dihydroxy phthalonitrile

butan-1-ol

2,3-dicyano-1,4-hydroquinone

Downstream raw materials:

3,6-dibutoxy-4,5-di(2-thienyl)phthalonitrile

3,6-dibutoxy-4,5-bis([2,2'-bithiophene]-5-yl)phthalonitrile

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