2,4,5-Trifluorophenylacetonitrile

Base Information

• Chemical Name: 2,4,5-Trifluorophenylacetonitrile
• CAS No.: 220141-74-2
• Molecular Formula: C8H4 F3 N
• Molecular Weight: 171.122
• Hs Code.: 29269090
• European Community (EC) Number: 642-589-2
• DSSTox Substance ID: DTXSID20380730
• Wikidata: Q72513233
• Mol file: 220141-74-2.mol

Synonyms:2,4,5-Trifluorophenylacetonitrile;220141-74-2;2,4,5-Trifluorobenzyl Cyanide;2-(2,4,5-trifluorophenyl)acetonitrile;MFCD00061220;2,4,5-trifluorobenzylcyanide;CYCLOHEPTYLMETHYLIODIDE;SCHEMBL3718087;DTXSID20380730;AMY22337;AKOS006229395;AC-9793;CS-W017659;PS-10126;SY021833;FT-0646019;T2414;EN300-1852511

Chemical Property of 2,4,5-Trifluorophenylacetonitrile

Chemical Property:

• Vapor Pressure: 0.156mmHg at 25°C
• Refractive Index: 1.468
• Boiling Point: 214.4°Cat760mmHg
• Flash Point: 83.5°C
• PSA: 23.79000
• Density: 1.334g/cm³
• LogP: 2.16998
• Storage Temp.: Sealed in dry,Room Temperature
• 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: 198

Purity/Quality:

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

2,4,5-Trifluorophenylacetonitrile ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39-36/37-23-9

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,4,5-Trifluorophenylacetonitrile

There total 6 articles about 2,4,5-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: 88.1%

sodium cyanide (773837-37-9) + 1-(chloromethyl)-2,4,5-trifluorobenzene (243139-71-1) → 2-(2,4,5-trifluorophenyl)acetonitrile (220141-74-2)

Guidance literature:

With 2,2'-azobis(isobutyronitrile); In dimethyl sulfoxide; at 70 ℃; for 5h; Reagent/catalyst; Solvent;

Reference yield:

1,2,4-trifluorobenzene (367-23-7) → 2-(2,4,5-trifluorophenyl)acetonitrile (220141-74-2)

Guidance literature:

Multi-step reaction with 2 steps

1: chlorosulfonic acid / 20 °C

2: tetramethlyammonium chloride / water; ethanol / 80 °C

With chlorosulfonic acid; tetramethlyammonium chloride; In ethanol; water;

Reference yield:

1,2-difluoro-4-methyl-5-nitrobenzene (127371-50-0) → 2-(2,4,5-trifluorophenyl)acetonitrile (220141-74-2)

Guidance literature:

Multi-step reaction with 4 steps

1.1: hydrogen / methanol / 3 h / 55 - 60 °C / 60006 Torr / Sealed tube

2.1: sodium nitrite; tetrafluoroboric acid / water / -40 - 25 °C

2.2: 2 h / 100 - 180 °C / Pyrolysis

3.1: 2,2'-azobis(isobutyronitrile); hydrogenchloride / water / 3 h / 110 °C

4.1: 2,2'-azobis(isobutyronitrile) / dimethyl sulfoxide / 5 h / 70 °C

With hydrogenchloride; tetrafluoroboric acid; 2,2'-azobis(isobutyronitrile); hydrogen; sodium nitrite; In methanol; water; dimethyl sulfoxide;

upstream raw materials:

sodium cyanide

1-(chloromethyl)-2,4,5-trifluorobenzene

1,2,4-trifluorobenzene

2,4,5-Trifluoro-toluene

Downstream raw materials:

4-cyano-4-(2,4,5-trifluorophenyl)heptanedioic acid dimethyl ester

(2,4,5-trifluorophenyl)acetic acid

1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione

3-oxo-4-(2,4,5-trifluorophenyl)-butyric acid ethyl ester

Refernces

• 1、 -. "Industrial preparation method of 2,4,5-trifluorophenylacetic acid". Paragraph 0048; 0055. . Retrieved 2021/03/11.