n-[2-Chloro-5-(trifluoromethyl)phenyl]-3-oxobutanamide

Base Information

• Chemical Name: n-[2-Chloro-5-(trifluoromethyl)phenyl]-3-oxobutanamide
• CAS No.: 585-97-7
• Molecular Formula: C11H9ClF3NO2
• Molecular Weight: 279.6429
• Hs Code.: 2924299090
• NSC Number: 108449
• DSSTox Substance ID: DTXSID20296241
• Wikidata: Q82036729
• Mol file: 585-97-7.mol

Synonyms:585-97-7;n-[2-chloro-5-(trifluoromethyl)phenyl]-3-oxobutanamide;N-(2-Chloro-5-(trifluoromethyl)phenyl)-3-oxobutanamide;NSC108449;CBMicro_044883;SCHEMBL2346035;DTXSID20296241;VZRQBDKLEYQGPP-UHFFFAOYSA-N;MFCD01001287;AKOS000166036;NSC-108449;BS-38296;BIM-0044825.P001;CS-0233493;EN300-134000;Z57515211

Chemical Property of n-[2-Chloro-5-(trifluoromethyl)phenyl]-3-oxobutanamide

Chemical Property:

• Vapor Pressure: 6.48E-06mmHg at 25°C
• Boiling Point: 378°Cat760mmHg
• Flash Point: 182.4°C
• PSA: 46.17000
• Density: 1.411g/cm³
• LogP: 3.34940
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 279.0273907
• Heavy Atom Count: 18
• Complexity: 333

Purity/Quality:

99% ^*data from raw suppliers

N-[2-chloro-5-(trifluoromethyl)phenyl]-3-oxobutanamide 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CC(=O)NC1=C(C=CC(=C1)C(F)(F)F)Cl

Technology Process of n-[2-Chloro-5-(trifluoromethyl)phenyl]-3-oxobutanamide

There total 2 articles about n-[2-Chloro-5-(trifluoromethyl)phenyl]-3-oxobutanamide 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:

6-chloro-2-trifluoromethylnitrobenzene (386-70-9) → acetoacetic acid-(2-chloro-5-trifluoromethyl-anilide) (585-97-7)

Guidance literature:

Multi-step reaction with 2 steps

1: iron; aqueous HCl

With hydrogenchloride; iron;

Reference yield:

4-methyleneoxetan-2-one (674-82-8,2130-41-8) + 3-amino-4-chlorobenzotrifluoride (121-50-6) → acetoacetic acid-(2-chloro-5-trifluoromethyl-anilide) (585-97-7)

Guidance literature:

Reference yield:

carbon disulfide (75-15-0,12122-00-8) + acetoacetic acid-(2-chloro-5-trifluoromethyl-anilide) (585-97-7) → C12H7ClF3NO2S2(2-)*2K(1+)

Guidance literature:

acetoacetic acid-(2-chloro-5-trifluoromethyl-anilide); With tetrabutylammomium bromide; potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 0.5h;

carbon disulfide; With tetrabutylammomium bromide; potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 1h;

DOI:10.1016/j.ejmech.2018.05.021

upstream raw materials:

4-methyleneoxetan-2-one

3-amino-4-chlorobenzotrifluoride

6-chloro-2-trifluoromethylnitrobenzene