2-Bromo-5-(trifluoromethyl)benzonitrile

Base Information

• Chemical Name: 2-Bromo-5-(trifluoromethyl)benzonitrile
• CAS No.: 1483-55-2
• Molecular Formula: C8H3BrF3N
• Molecular Weight: 250.018
• Hs Code.: 2926909090
• European Community (EC) Number: 691-305-3
• DSSTox Substance ID: DTXSID70481221
• Wikidata: Q72513408
• Mol file: 1483-55-2.mol

Synonyms:2-BROMO-5-(TRIFLUOROMETHYL)BENZONITRILE;1483-55-2;Benzonitrile, 2-bromo-5-(trifluoromethyl)-;MFCD03412187;2-bromo-5-trifluoromethylbenzonitrile;SCHEMBL153913;DTXSID70481221;CK2119;2-bromo-5-trifluoromethyl benzonitrile;AKOS015834887;AC-4037;AM61356;PS-7484;2-bromo-5-(trifluoromethyl)-benzonitrile;SY016406;A1525;CS-0130504;FT-0633592;EN300-86083;2-bromanyl-5-(trifluoromethyl)benzenecarbonitrile;A826753;2-Bromo-5-(trifluoromethyl)benzonitrile, AldrichCPR;J-508330

Chemical Property of 2-Bromo-5-(trifluoromethyl)benzonitrile

Chemical Property:

• Appearance/Colour: White solid
• Melting Point: 50-51 °C
• Boiling Point: 269.3 °C at 760 mmHg
• Flash Point: 116.7 °C
• PSA: 23.79000
• Density: 1.71 g/cm³
• LogP: 3.33958
• Storage Temp.: Room temperature.
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 248.94010
• Heavy Atom Count: 13
• Complexity: 229

Purity/Quality:

98% ^*data from raw suppliers

2-Bromo-5-(trifluoromethyl)benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 20/21/22-36/37/38-22
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)C#N)Br

Technology Process of 2-Bromo-5-(trifluoromethyl)benzonitrile

There total 2 articles about 2-Bromo-5-(trifluoromethyl)benzonitrile 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:

2-Bromo-5-trifluoromethylaniline (454-79-5) + sodium cyanide (143-33-9,25596-52-5) → 2-bromo-5-trifluoromethylbenzonitrile (1483-55-2)

Guidance literature:

Multistep reaction; (i) aq. NaNO₂, H₂SO₄, (ii) /BRN= 3587243/, CuSO₄, aq. NH₃;

DOI:10.1135/cccc19751940

Reference yield:

→ 2-bromo-5-trifluoromethylbenzonitrile (1483-55-2)

Guidance literature:

Diazoniumsalz von 2-Brom-5-trifluormethylanilin, CuCN/Na2CO3;

Reference yield: 94.0%

2-bromo-5-trifluoromethylbenzonitrile (1483-55-2) + S-tert-butylsulfinimide (146374-27-8) → N-(2-cyano-4-(trifluoromethyl)phenyl)-2-methylpropane-2-sulfinamide (1338209-67-8)

Guidance literature:

With palladium diacetate; caesium carbonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In 1,4-dioxane; at 100 ℃; for 15h; Inert atmosphere;

DOI:10.1016/j.tetlet.2011.08.075

upstream raw materials:

2-Bromo-5-trifluoromethylaniline

sodium cyanide

Downstream raw materials:

2-bromo-5-(trifluoromethyl)benzaldehyde

2-Brom-5-trifluormethylbenzophenonimin

2-bromo-5-(trifluoromethyl)benzoic acid

4-(2-cyano-4-trifluoromethyl-phenyl)-piperazine-1-carboxylic acid tert-butyl ester