4-Bromophthalonitrile

Base Information

• Chemical Name: 4-Bromophthalonitrile
• CAS No.: 70484-01-4
• Molecular Formula: C8H3BrN2
• Molecular Weight: 207.029
• Hs Code.: 2926909090
• European Community (EC) Number: 833-991-0
• DSSTox Substance ID: DTXSID80463356
• Nikkaji Number: J722.590C
• Wikidata: Q82288217
• Mol file: 70484-01-4.mol

Synonyms:4-bromophthalonitrile;70484-01-4;4-bromobenzene-1,2-dicarbonitrile;1,2-Benzenedicarbonitrile, 4-bromo-;MFCD00221794;4-Bromo-1,2-dicyanobenzene;SCHEMBL1395661;DTXSID80463356;ARAONWRSVQOHIT-UHFFFAOYSA-N;AMY14606;4-BROMO-2-CYANOPHENYL CYANIDE;AKOS015919552;CS-W002532;FS-3341;SY031484;B5509;FT-0641298

Chemical Property of 4-Bromophthalonitrile

Chemical Property:

• Vapor Pressure: 0.000236mmHg at 25°C
• Melting Point: 138.0 to 142.0 °C
• Refractive Index: 1.626
• Boiling Point: 325.1°C at 760 mmHg
• Flash Point: 150.4°C
• PSA: 47.58000
• Density: 1.68g/cm³
• LogP: 2.19246
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Slightly), Methanol (Slightly, Heated)
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 205.94796
• Heavy Atom Count: 11
• Complexity: 231

Purity/Quality:

99% ^*data from raw suppliers

4-Bromophthalonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Br)C#N)C#N
• Uses: 4-Bromophthalonitrile is formed from the oxidative ammonolysis of 4-bromo-o-xylene.

Technology Process of 4-Bromophthalonitrile

There total 10 articles about 4-Bromophthalonitrile 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: 97.3%

4-bromo-o-xylene (583-71-1) → 4-bromo-1,2-dicyanobenzene (70484-01-4)

Guidance literature:

With ammonia; oxygen; at 359.84 ℃; Temperature;

DOI:10.1134/S107036321406005X

Reference yield: 80.0%

4-Bromophthalamid (490038-15-8) → 4-bromo-1,2-dicyanobenzene (70484-01-4)

Guidance literature:

With thionyl chloride; N,N-dimethyl-formamide; at 0 - 23 ℃;

Reference yield: 75.0%

4-bromo-o-xylene (583-71-1) → 5-Bromoisoindoline-1,3-dione (6941-75-9) + 4-bromobenzenecarbonitrile (623-00-7) + 4-bromo-2-methylbenzonitrile (67832-11-5) + 4-bromo-1,2-dicyanobenzene (70484-01-4)

Guidance literature:

With ammonia; oxygen; at 359.84 ℃; for 0.000519444h; Time; Temperature; Concentration; Mechanism; Inert atmosphere;

DOI:10.1134/S1070363210080177

upstream raw materials:

phthalonitrile

4-Bromophthalamid

4-bromophthalic acid

sodium 1,2-benzenedicarboxylate

Downstream raw materials:

4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phthalonitrile

Refernces

• 1、 Bagirzade,Tagiev. "Kinetics of oxidative ammonolysis of 4-bromo-o-xylene: V. Synthesis of 4-bromophthalonitrile". . p. 1085 - 1090. Retrieved 2014/08/05.
• 2、 -. "PHTHALOCYANINE COMPOUND". Page/Page column 23. . Retrieved 2010/08/07.