3-oxo-N-[3-(trifluoromethyl)phenyl]butanamide

Base Information

• Chemical Name: 3-oxo-N-[3-(trifluoromethyl)phenyl]butanamide
• CAS No.: 785-74-0
• Molecular Formula: C11H10 F3 N O2
• Molecular Weight: 245.2
• Hs Code.: 2924190090
• DSSTox Substance ID: DTXSID60353524
• Nikkaji Number: J1.472.170C
• Wikidata: Q82131170
• Mol file: 785-74-0.mol

Synonyms:785-74-0;3-oxo-N-[3-(trifluoromethyl)phenyl]butanamide;3-Oxo-N-(3-(trifluoromethyl)phenyl)butanamide;3-Oxo-N-(3-trifluoromethyl-phenyl)-butyramide;CBDivE_003057;SCHEMBL9429509;3'-trifluoromethylacetoacetanilide;DTXSID60353524;3'-trifluoromethyl acetoacetanilide;MFCD00201876;STK350656;AKOS000115168;CS-0218576;EU-0066748;EN300-01414;10D-067;SR-01000389271;SR-01000389271-1;Z56867225

Chemical Property of 3-oxo-N-[3-(trifluoromethyl)phenyl]butanamide

Chemical Property:

• Vapor Pressure: 2.12E-05mmHg at 25°C
• Melting Point: 110-111 °C
• Boiling Point: 361.1°C at 760 mmHg
• PKA: 10.94±0.46(Predicted)
• Flash Point: 172.2°C
• PSA: 46.17000
• Density: 1.317g/cm³
• LogP: 2.69600
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 245.06636305
• Heavy Atom Count: 17
• Complexity: 302

Purity/Quality:

99% ^*data from raw suppliers

3-Oxo-N-[3-(trifluoromethyl)phenyl]butanamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-oxo-N-[3-(trifluoromethyl)phenyl]butanamide

There total 6 articles about 3-oxo-N-[3-(trifluoromethyl)phenyl]butanamide 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: 74.0%

tert-butyl acetoacetate (1694-31-1) + 3-trifluoromethylaniline (98-16-8) → 3-oxo-N-[3-(trifluoromethyl)phenyl]butanamide (785-74-0)

Guidance literature:

In acetonitrile; at 160 ℃; for 0.5h; under 7500.75 Torr; Microwave irradiation;

DOI:10.1055/s-0030-1258440

Reference yield: 65.0%

4-methyleneoxetan-2-one (674-82-8,2130-41-8) + 3-trifluoromethylaniline (98-16-8) → 3-oxo-N-[3-(trifluoromethyl)phenyl]butanamide (785-74-0)

Guidance literature:

In benzene; at 23 ℃; for 18h;

DOI:10.1021/jm00137a022

Reference yield: 60.0%

2,2,6-trimethyl-4H-1,3-dioxin-4-one (5394-63-8) + 3-trifluoromethylaniline (98-16-8) → 3-oxo-N-[3-(trifluoromethyl)phenyl]butanamide (785-74-0)

Guidance literature:

In water; for 2.5h; Reflux; Green chemistry;

DOI:10.1039/c5ra14355a

upstream raw materials:

4-methyleneoxetan-2-one

3-trifluoromethylaniline

ethyl acetoacetate

3-trifluoromethylnitrobenzene

Downstream raw materials:

C₁₅H₁₆F₃NO₂

3-methyl-3'-trifluoromethyl-5,6-dihydro-4H-imidazo-[2,1-b] thiazole-2-carboxanilide hydrochloride

(1Z)-2-oxo-N-phenyl-2-{[3-(trifluoromethyl)phenyl]amino}ethanehydrazonoyl chloride

2-chloro-3-oxo-N-[3-(trifluoromethyl)phenyl]butanamide