OXO-(4-TRIFLUOROMETHYL-PHENYL)-ACETONITRILE

Base Information

• Chemical Name: OXO-(4-TRIFLUOROMETHYL-PHENYL)-ACETONITRILE
• CAS No.: 80277-40-3
• Molecular Formula: C9H4F3NO
• Molecular Weight: 199.132
• Hs Code.: 2926909090
• Mol file: 80277-40-3.mol

Synonyms:OXO-(4-TRIFLUOROMETHYL-PHENYL)-ACETONITRILE;4-(TRIFLUOROMETHYL)BENZOYL CYANIDE;2-(4-(TRIFLUOROMETHYL)PHENYL)-2-OXOACETONITRILE;Benzeneacetonitrile, alpha-oxo-4-(trifluoroMethyl)-;Benzeneacetonitrile, a-oxo-4-(trifluoroMethyl)-;Benzeneacetonitrile, α-oxo-4-(trifluoromethyl)-

Chemical Property of OXO-(4-TRIFLUOROMETHYL-PHENYL)-ACETONITRILE

Chemical Property:

• PSA: 40.86000
• LogP: 2.41168
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C

Purity/Quality:

97% ^*data from raw suppliers

2-(4-(Trifluoromethyl)phenyl)-2-oxoacetonitrile ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of OXO-(4-TRIFLUOROMETHYL-PHENYL)-ACETONITRILE

There total 5 articles about OXO-(4-TRIFLUOROMETHYL-PHENYL)-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: 59.0%

copper(l) cyanide + 4-trifluoromethyl-phenyl acetyl chloride (329-15-7) → 4-(trifluoromethyl)benzoyl cyanide (80277-40-3)

Guidance literature:

In acetonitrile; Inert atmosphere; Schlenk technique; Reflux;

DOI:10.1021/acs.organomet.5b00801

Reference yield: 45.0%

(+/-)-2-hydroxy-2-(4-trifluoromethylphenyl)acetonitrile (168013-75-0) → 4-Trifluoromethylbenzaldehyde (455-19-6) + 4-(trifluoromethyl)benzoyl cyanide (80277-40-3)

Guidance literature:

With (η(6)-benzene)chloro[1,2-bis(diphenylphosphino)ethane]ruthenium(II) chloride; In benzene; at 120 ℃; for 24h; Mechanism; Inert atmosphere; Schlenk technique; Sealed tube;

DOI:10.1002/adsc.201700786

Reference yield:

4-Trifluoromethylbenzaldehyde (455-19-6) → 4-(trifluoromethyl)benzoyl cyanide (80277-40-3)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium hydrogensulfite / water; ethyl acetate / 20 h / 40 °C / Inert atmosphere; Schlenk technique; Sealed tube

2: (η(6)-benzene)chloro[1,2-bis(diphenylphosphino)ethane]ruthenium(II) chloride / benzene / 24 h / 120 °C / Inert atmosphere; Schlenk technique; Sealed tube

With (η(6)-benzene)chloro[1,2-bis(diphenylphosphino)ethane]ruthenium(II) chloride; sodium hydrogensulfite; In water; ethyl acetate; benzene;

DOI:10.1002/adsc.201700786

upstream raw materials:

4-trifluoromethyl-phenyl acetyl chloride

(+/-)-2-hydroxy-2-(4-trifluoromethylphenyl)acetonitrile

4-Trifluoromethylbenzaldehyde