2-Bromo-5-fluorophenylacetonitrile

Base Information

• Chemical Name: 2-Bromo-5-fluorophenylacetonitrile
• CAS No.: 886761-96-2
• Molecular Formula: C₈H₅BrFN
• Molecular Weight: 214.037
• Hs Code.: 2926907090
• DSSTox Substance ID: DTXSID90378780
• Nikkaji Number: J2.552.712G
• Wikidata: Q82168342
• Mol file: 886761-96-2.mol

Synonyms:2-Bromo-5-fluorophenylacetonitrile;886761-96-2;2-(2-bromo-5-fluorophenyl)acetonitrile;MFCD03094439;(2-Bromo-5-fluorophenyl)acetonitrile;SCHEMBL534703;DTXSID90378780;KTNJFIQOVKEQFB-UHFFFAOYSA-N;AKOS000156948;PS-7965;2-(2-bromo-5-fluoro-phenyl)acetonitrile;CS-0097921;EN300-1912748;J-508372

Chemical Property of 2-Bromo-5-fluorophenylacetonitrile

Chemical Property:

• Vapor Pressure: 0.00634mmHg at 25°C
• Melting Point: 70.6-70.8
• Boiling Point: 271.7°C at 760 mmHg
• Flash Point: 118.1°C
• PSA: 23.79000
• Density: 1.573g/cm³
• LogP: 2.65428
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 212.95894
• Heavy Atom Count: 11
• Complexity: 174

Purity/Quality:

98%min ^*data from raw suppliers

2-Bromo-5-fluorophenylacetonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1F)CC#N)Br

Technology Process of 2-Bromo-5-fluorophenylacetonitrile

There total 4 articles about 2-Bromo-5-fluorophenylacetonitrile 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: 60.0%

sodium cyanide (143-33-9,25596-52-5) + 2-bromo-5-fluorobenzyl bromide (112399-50-5) → 2-(2-bromo-5-fluorophenyl)acetonitrile (127792-49-8,886761-96-2)

Guidance literature:

In dimethyl sulfoxide; at 90 ℃;

DOI:10.3987/com-07-s(w)54

Reference yield: 46.0%

potassium cyanide (151-50-8) + 2-bromo-5-fluorobenzyl bromide (112399-50-5) → 2-(2-bromo-5-fluorophenyl)acetonitrile (127792-49-8,886761-96-2)

Guidance literature:

In ethanol; water; for 3h; Heating;

DOI:10.1021/jm00171a008

Reference yield:

potassium thioacyanate (333-20-0) + 2-bromo-5-fluorobenzyl bromide (112399-50-5) → 2-(2-bromo-5-fluorophenyl)acetonitrile (127792-49-8,886761-96-2)

Guidance literature:

In ethanol; water; for 4h; Reflux;

DOI:10.1246/cl.180275

upstream raw materials:

potassium cyanide

2-bromo-5-fluorobenzyl bromide

sodium cyanide

potassium thioacyanate

Downstream raw materials:

2-(2-ethynyl-5-fluorophenyl)acetonitrile

2-amino-5-fluorobenzothiophene

Refernces

• 1、 Karad, Somnath Narayan,Liu, Rai-Shung. "Gold-catalyzed 1,2-oxoarylations of nitriles with pyridine-derived oxides". supporting information. p. 5444 - 5448. Retrieved 2014/06/09.
• 2、 Moser,Sallmann,Wiesenberg. "Synthesis and quantitative structure-activity relationships of diclofenac analogues". . p. 2358 - 2368. Retrieved 2007/10/02.