2-(4-Bromo-2,6-difluorophenyl)acetonitrile

Base Information

• Chemical Name: 2-(4-Bromo-2,6-difluorophenyl)acetonitrile
• CAS No.: 537033-52-6
• Molecular Formula: C8H4BrF2N
• Molecular Weight: 232.027
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID90378361
• Wikidata: Q82167888
• Mol file: 537033-52-6.mol

Synonyms:2-(4-bromo-2,6-difluorophenyl)acetonitrile;537033-52-6;4-Bromo-2,6-difluorophenylacetonitrile;MFCD03094464;SCHEMBL3985437;DTXSID90378361;LAQFPQSYKMWFAW-UHFFFAOYSA-N;CL8913;AKOS015995548;AS-46137;SY239164;CS-0158487;FT-0663698;EN300-1911046;A936263

Chemical Property of 2-(4-Bromo-2,6-difluorophenyl)acetonitrile

Chemical Property:

• Boiling Point: 269.2±35.0 °C(Predicted)
• PSA: 23.79000
• Density: 1.654±0.06 g/cm3(Predicted)
• LogP: 2.79338
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 230.94952
• Heavy Atom Count: 12
• Complexity: 189

Purity/Quality:

99% HPLC ^*data from raw suppliers

4-Bromo-2,6-difluorophenylacetonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1F)CC#N)F)Br
• Uses: 2-(4-broMo-2,6-difluorophenyl)acetonitrile is a tri-halogenated phenylacetonitrile used in the preparation of azolidinone antibacterials.

Technology Process of 2-(4-Bromo-2,6-difluorophenyl)acetonitrile

There total 6 articles about 2-(4-Bromo-2,6-difluorophenyl)acetonitrile 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: 89.0%

potassium cyanide + 5-bromo-2-(bromomethyl)-1,3-difluoro-benzene (162744-60-7) → 2-(4-bromo-2,6-difluorophenyl)acetonitrile (537033-52-6)

Guidance literature:

In ethanol; at 60 ℃; for 2h;

Reference yield: 52.0%

sodium cyanide (773837-37-9) + 5-bromo-2-(bromomethyl)-1,3-difluoro-benzene (162744-60-7) → 2-(4-bromo-2,6-difluorophenyl)acetonitrile (537033-52-6)

Guidance literature:

In dimethyl sulfoxide; at 23 ℃; for 3h;

Reference yield:

4-bromo-2,6-difluorobenzyl methanesulfonate (869361-54-6) + potassium cyanide (151-50-8) → 2-(4-bromo-2,6-difluorophenyl)acetonitrile (537033-52-6)

Guidance literature:

In ethanol; for 2h; Heating / reflux;

upstream raw materials:

4-bromo-2,6-difluorobenzyl methanesulfonate

potassium cyanide

sodium cyanide

5-bromo-2-(bromomethyl)-1,3-difluoro-benzene

Downstream raw materials:

2-(4-bromo-2,6-difluorophenyl)acetic acid

1-bromo-4-[(1α,5α,6β)-3-tert-butoxycarbonyl-6-cyano-3-azabicyclo[3.1.0]hexan-6-yl]-3,5-difluorobenzene

2-(4-bromo-2,6-difluoro-phenyl)ethanol

4-bromo-2,6-difluorophenethyl acetate