N-(4-fluorophenyl)-3-oxobutanamide

Base Information

• Chemical Name: N-(4-fluorophenyl)-3-oxobutanamide
• CAS No.: 2713-85-1
• Molecular Formula: C10H10FNO2
• Molecular Weight: 195.193
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID70363093
• Nikkaji Number: J1.845.132H
• Wikidata: Q82146656
• Mol file: 2713-85-1.mol

Synonyms:N-(4-fluorophenyl)-3-oxobutanamide;2713-85-1;N-(4-Fluoro-phenyl)-3-oxo-butyramide;MFCD00119546;Butanamide,N-(4-fluorophenyl)-3-oxo-;SCHEMBL11575897;DTXSID70363093;STK350653;AKOS000115207;N-(4-Fluorophenyl)-3-oxo-butyramide;N~1~-(4-fluorophenyl)-3-oxobutanamide;CS-0307505;EN300-01449;4G-941;E85999;SR-01000510028;SR-01000510028-1;Z56887715

Chemical Property of N-(4-fluorophenyl)-3-oxobutanamide

Chemical Property:

• Vapor Pressure: 1.15E-05mmHg at 25°C
• Melting Point: 102 °C(Solv: water (7732-18-5))
• Refractive Index: 1.547
• Boiling Point: 369.9 °C at 760 mmHg
• PKA: 11.13±0.46(Predicted)
• Flash Point: 177.5 °C
• PSA: 46.17000
• Density: 1.244 g/cm³
• LogP: 1.81630
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 195.06955672
• Heavy Atom Count: 14
• Complexity: 222

Purity/Quality:

99% ^*data from raw suppliers

N-(4-Fluorophenyl)-3-oxobutanamide ^*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=C(C=C1)F

Technology Process of N-(4-fluorophenyl)-3-oxobutanamide

There total 5 articles about N-(4-fluorophenyl)-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: 94.0%

2,2,6-trimethyl-4H-1,3-dioxin-4-one (5394-63-8) + 4-fluoroaniline (371-40-4) → N-(4-fluorophenyl)-3-oxobutanamide (2713-85-1)

Guidance literature:

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

DOI:10.1039/c5ra14355a

Reference yield: 89.0%

ethyl acetoacetate (141-97-9) + 4-fluoroaniline (371-40-4) → N-(4-fluorophenyl)-3-oxobutanamide (2713-85-1)

Guidance literature:

In toluene; for 2h; Heating;

DOI:10.1021/jf051458t

Reference yield:

4-methyleneoxetan-2-one (674-82-8,2130-41-8) + 4-fluoroaniline (371-40-4) → N-(4-fluorophenyl)-3-oxobutanamide (2713-85-1)

Guidance literature:

In diethyl ether;

DOI:10.1021/jo01037a009

upstream raw materials:

4-methyleneoxetan-2-one

4-fluoroaniline

ethyl acetoacetate

acetoacetic acid methyl ester

Downstream raw materials:

4-bromo-N-(4-fluorophenyl)-3-oxobutanamide

4-nitro-aniline

6-fluoro-2-hydroxy-4-methylquinoline

6-fluoro-2-hydroxy-quinoline-4-carboxylic acid

Refernces

• 1、 Lalpara,Vachhani,Hadiyal,Goswami,Dubal. "Synthesis and in vitro Antidiabetic Screening of Novel Dihydropyrimidine Derivatives". . p. 241 - 246. Retrieved 2021/04/02.
• 2、 Pan, Guangxing,Qin, Shaoheng,Xu, Dawen,Kühn, Fritz E.,Guo, Hao. "Visible Light-Induced Pericyclic Cascade Reaction for the Synthesis of Quinolinone Derivatives with an Oxabicyclo[4.2.0]octene Skeleton". supporting information. p. 2959 - 2963. Retrieved 2021/05/05.