2,5-Dibromobenzonitrile

Base Information

• Chemical Name: 2,5-Dibromobenzonitrile
• CAS No.: 57381-41-6
• Molecular Formula: C7H3Br2N
• Molecular Weight: 260.916
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID80450569
• Nikkaji Number: J891.967D
• Wikidata: Q82270355
• Mol file: 57381-41-6.mol

Synonyms:2,5-dibromobenzonitrile;57381-41-6;MFCD00672994;Benzonitrile, 2,5-dibromo-;SCHEMBL1343188;DTXSID80450569;AKOS022274201;AB92986;AS-57919;SY104428;CS-0131312;D70814

Chemical Property of 2,5-Dibromobenzonitrile

Chemical Property:

• Vapor Pressure: 0.002mmHg at 25°C
• Melting Point: 132-134 °C
• Boiling Point: 293.107oC at 760 mmHg
• Flash Point: 131.067oC
• PSA: 23.79000
• Density: 2.066g/cm3
• LogP: 3.08328
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 260.86117
• Heavy Atom Count: 10
• Complexity: 160

Purity/Quality:

95% ^*data from raw suppliers

2,5-Dibromobenzonitrile ^*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)Br

Technology Process of 2,5-Dibromobenzonitrile

There total 4 articles about 2,5-Dibromobenzonitrile 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: 82.0%

benzonitrile (100-47-0) → 2,5-dibromophenyl cyanide (57381-41-6)

Guidance literature:

With bromine fluoride; In ethanol; chloroform; at -40 ℃; for 1h;

DOI:10.1021/jo00258a030

Reference yield: 75.0%

3-cyanobromobenzene (6952-59-6) → 2,5-dibromophenyl cyanide (57381-41-6)

Guidance literature:

With N-Bromosuccinimide; palladium diacetate; toluene-4-sulfonic acid; In 1,2-dichloro-ethane; at 70 ℃; for 12h; Sealed tube;

DOI:10.1021/jo302765g

Reference yield:

2,5-dibromoaniline (3638-73-1) → 2,5-dibromophenyl cyanide (57381-41-6)

Guidance literature:

durch Austausch von NH₂ gegen CN;

upstream raw materials:

2,5-dibromoaniline

benzonitrile

3-cyanobromobenzene

Downstream raw materials:

3-cyanostyrene

2-vinylbenzonitrile

2-(4-tert-Butylphenyl)-5-(2,5-dibromphenyl)-1,3,4-oxadiazol

Refernces

• 1、 Hird, Michael,Gray, George W.,Toyne, Kenneth J.. "The Synthesis and Transition Temperatures of Some Lateral Cyano-Substituted-1,1':4',1''-terphenyls". . p. 205 - 221. Retrieved 2007/10/02.