2,4,6-Trifluorophenylacetonitrile

Base Information

• Chemical Name: 2,4,6-Trifluorophenylacetonitrile
• CAS No.: 220227-80-5
• Molecular Formula: C8H4F3N
• Molecular Weight: 171.122
• Hs Code.: 2926909090
• European Community (EC) Number: 642-860-5
• DSSTox Substance ID: DTXSID80380731
• Wikidata: Q72513220
• Mol file: 220227-80-5.mol

Synonyms:2,4,6-TRIFLUOROPHENYLACETONITRILE;220227-80-5;2-(2,4,6-trifluorophenyl)acetonitrile;2,4,6-Trifluorobenzyl cyanide;Trifluorophenylacetonitrile 246-;SCHEMBL1443680;DTXSID80380731;CK2064;MFCD00061221;AKOS006228973;AM83128;PS-10125;CS-0199371;FT-0676279;EN300-1838729;A815838

Chemical Property of 2,4,6-Trifluorophenylacetonitrile

Chemical Property:

• Vapor Pressure: 0.299mmHg at 25°C
• Refractive Index: 1.4635
• Boiling Point: 202 °C at 760 mmHg
• Flash Point: 76 °C
• PSA: 23.79000
• Density: 1.334g/cm³
• LogP: 2.16998
• Storage Temp.: 2-8°C
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 171.02958362
• Heavy Atom Count: 12
• Complexity: 186

Purity/Quality:

98%,99%, ^*data from raw suppliers

2,4,6-Trifluorophenylacetonitrile ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1F)CC#N)F)F
• Uses: 2,4,6-Trifluorophenylacetonitrile is used in agrochemical, pharmaceutical and dyestuff field

Technology Process of 2,4,6-Trifluorophenylacetonitrile

There total 3 articles about 2,4,6-Trifluorophenylacetonitrile 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:

2,4,6-trifluorophenylmethyl alcohol (118289-07-9) → 2-(2,4,6-trifluorophenyl)acetonitrile (220227-80-5)

Guidance literature:

Multi-step reaction with 2 steps

1: carbon tetrabromide; triphenylphosphine / dichloromethane / 20 °C

2: potassium carbonate / acetonitrile / Reflux

With carbon tetrabromide; potassium carbonate; triphenylphosphine; In dichloromethane; acetonitrile;

DOI:10.1016/j.bmcl.2012.11.115

Reference yield:

2,4,6-trifluorobenzaldehyde (58551-83-0) → 2-(2,4,6-trifluorophenyl)acetonitrile (220227-80-5)

Guidance literature:

Multi-step reaction with 3 steps

1: sodium tetrahydroborate / methanol / 0 °C

2: carbon tetrabromide; triphenylphosphine / dichloromethane / 20 °C

3: potassium carbonate / acetonitrile / Reflux

With sodium tetrahydroborate; carbon tetrabromide; potassium carbonate; triphenylphosphine; In methanol; dichloromethane; acetonitrile;

DOI:10.1016/j.bmcl.2012.11.115

Reference yield:

trimethylsilyl cyanide (7677-24-9) + 2-(bromomethyl)-1,3,5-trifluorobenzene (151411-98-2) → 2-(2,4,6-trifluorophenyl)acetonitrile (220227-80-5)

Guidance literature:

With potassium carbonate; In acetonitrile; Reflux;

DOI:10.1016/j.bmcl.2012.11.115

upstream raw materials:

2,4,6-trifluorophenylmethyl alcohol

trimethylsilyl cyanide

2-(bromomethyl)-1,3,5-trifluorobenzene

2,4,6-trifluorobenzaldehyde

Downstream raw materials:

C₁₁H₁₀F₂O₃

C₁₀H₁₁F₂NO

5-(4-chlorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1-methyl-4,5-dihydro-1H-pyrazol-3-amine

5-(4-chlorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1-methyl-1H-pyrazol-3-ylamine

Refernces