2-cyano-N-[4-(trifluoromethoxy)phenyl]acetamide

Base Information

• Chemical Name: 2-cyano-N-[4-(trifluoromethoxy)phenyl]acetamide
• CAS No.: 152418-52-5
• Molecular Formula: C10H7F3N2O2
• Molecular Weight: 244.173
• DSSTox Substance ID: DTXSID40361142
• Nikkaji Number: J2.183.070D
• Wikidata: Q82143305
• Mol file: 152418-52-5.mol

Synonyms:2-cyano-N-[4-(trifluoromethoxy)phenyl]acetamide;152418-52-5;2-cyano-~{N}-[4-(trifluoromethyloxy)phenyl]ethanamide;SCHEMBL6317760;DTXSID40361142;STK959461;AKOS000182458;N-[4-(Trifluoromethoxy)phenyl]-2-cyanoacetamide;AK-968/15361386;F6609-8304;SQG

Chemical Property of 2-cyano-N-[4-(trifluoromethoxy)phenyl]acetamide

Chemical Property:

• Boiling Point: 381.1±42.0 °C(Predicted)
• PKA: -1.24±0.10(Predicted)
• PSA: 62.12000
• Density: 1.413±0.06 g/cm3(Predicted)
• LogP: 2.51038
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 244.04596196
• Heavy Atom Count: 17
• Complexity: 313

Purity/Quality:

2-CYANO-N-[4-(TRIFLUOROMETHOXY)PHENYL]-ACETAMIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1NC(=O)CC#N)OC(F)(F)F

Technology Process of 2-cyano-N-[4-(trifluoromethoxy)phenyl]acetamide

There total 2 articles about 2-cyano-N-[4-(trifluoromethoxy)phenyl]acetamide 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: 72.0%

4-(trifluoromethoxy)aniline (461-82-5) + cyanoacetic acid (372-09-8) → 2-cyano-N-(4-(trifluoromethoxy)phenyl)acetamide (152418-52-5)

Guidance literature:

With dicyclohexyl-carbodiimide; In N,N-dimethyl-formamide; at 0 - 20 ℃; for 1h;

DOI:10.7554/eLife.54712

Reference yield:

4-(trifluoromethoxy)aniline (461-82-5) + ethyl 2-cyanoacetate (105-56-6) → 2-cyano-N-(4-(trifluoromethoxy)phenyl)acetamide (152418-52-5)

Guidance literature:

With 1H-imidazole; In ethanol; at 200 ℃;

DOI:10.1016/j.bmcl.2006.11.087

Reference yield: 86.0%

2-cyano-N-(4-(trifluoromethoxy)phenyl)acetamide (152418-52-5) + 1-methylcyclohexan-4-one (589-92-4) → 2-amino-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid (4-trifluoro-methoxy-phenyl)-amide

Guidance literature:

With morpholine; aluminum oxide; sulfur; for 0.166667h; microwave irradiation;

DOI:10.1081/SCC-200057268

upstream raw materials:

4-(trifluoromethoxy)aniline

cyanoacetic acid

ethyl 2-cyanoacetate

Downstream raw materials:

(Z)-2-Cyano-3-hydroxy-3,N-bis-(4-trifluoromethoxy-phenyl)-acrylamide

5-amino-3-methyl-isoxazole-4-carboxylic acid (4-trifluoromethoxy-phenyl)-amide

C₁₀H₆F₃N₃O₃