1-(4-Fluorophenyl)-2-(pyrimidin-4-yl)ethanone

Base Information

• Chemical Name: 1-(4-Fluorophenyl)-2-(pyrimidin-4-yl)ethanone
• CAS No.: 36827-98-2
• Molecular Formula: C₁₂H₉FN₂O
• Molecular Weight: 216.215
• DSSTox Substance ID: DTXSID80471355
• Nikkaji Number: J2.852.584B
• Wikidata: Q82299850
• Mol file: 36827-98-2.mol

Synonyms:36827-98-2;1-(4-Fluorophenyl)-2-(pyrimidin-4-yl)ethanone;1-(4-FLUORO-PHENYL)-2-PYRIMIDIN-4-YL-ETHANONE;1-(4-Fluorophenyl)-2-pyrimidin-4-ylethanone;1-(4-Fluorophenyl)-2-(pyrimidin-4-yl)ethan-1-one;SCHEMBL2932069;DTXSID80471355;PCWCSKPHAXGFSD-UHFFFAOYSA-N;MFCD04114384;AKOS022176148;AB18202;CS-0341194;FT-0648558;1-(4-fluorophenyl)-2-pyrimidin-4-ylmethanone;1-(4-fluorophenyl)-2-(4-pyrimidinyl)-ethanone

Chemical Property of 1-(4-Fluorophenyl)-2-(pyrimidin-4-yl)ethanone

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.575
• Boiling Point: 368.047°C at 760 mmHg
• Flash Point: 176.389°C
• PSA: 42.85000
• Density: 1.255g/cm³
• LogP: 2.04110
• Storage Temp.: 2-8°C
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 216.06989108
• Heavy Atom Count: 16
• Complexity: 239

Purity/Quality:

97% ^*data from raw suppliers

1-(4-Fluoro-phenyl)-2-pyrimidin-4-yl-ethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)CC2=NC=NC=C2)F

Technology Process of 1-(4-Fluorophenyl)-2-(pyrimidin-4-yl)ethanone

There total 1 articles about 1-(4-Fluorophenyl)-2-(pyrimidin-4-yl)ethanone 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: 98.0%

4-Methylpyrimidine (3438-46-8) + 4-fluorobenzoic acid ethyl ester (451-46-7) → 1-(4-fluorophenyl)-2-(pyrimidin-4-yl)ethan-1-one (36827-98-2)

Guidance literature:

With lithium hexamethyldisilazane; In tetrahydrofuran; at 0 - 20 ℃;

DOI:10.1021/ol0519745

Reference yield:

1-(4-fluorophenyl)-2-(pyrimidin-4-yl)ethan-1-one (36827-98-2) → C13H7ClFN3

Guidance literature:

Multi-step reaction with 4 steps

1: N,N-dimethyl-formamide / 65 °C

2: hydroxylamine hydrochloride / N,N-dimethyl-formamide; methanol / 1 h / 20 °C

3: sodium hydroxide / water; N,N-dimethyl-formamide; methanol / 2 h / 55 °C

4: trichlorophosphate; N,N-dimethyl-formamide / acetonitrile / 2 h / 20 °C

With hydroxylamine hydrochloride; N,N-dimethyl-formamide; sodium hydroxide; trichlorophosphate; In methanol; water; N,N-dimethyl-formamide; acetonitrile;

DOI:10.3987/COM-17-13700

Reference yield:

1-(4-fluorophenyl)-2-(pyrimidin-4-yl)ethan-1-one (36827-98-2) → 2-(2-chloro-6-fluorophenyl)-N-(3-(4-fluorophenyl)-4-(pyrimidin-4-yl)isoxazol-5-yl)acetamide

Guidance literature:

Multi-step reaction with 6 steps

1.1: N,N-dimethyl-formamide / 65 °C

2.1: hydroxylamine hydrochloride / N,N-dimethyl-formamide; methanol / 1 h / 20 °C

3.1: sodium hydroxide / water; N,N-dimethyl-formamide; methanol / 2 h / 55 °C

4.1: trichlorophosphate; N,N-dimethyl-formamide / acetonitrile / 2 h / 20 °C

5.1: hydroxylamine / isopropyl alcohol; water; N,N-dimethyl-formamide

6.1: 1,1'-carbonyldiimidazole / N,N-dimethyl-formamide / 0.5 h / 20 °C

6.2: 1 h / 20 - 50 °C

With hydroxylamine hydrochloride; hydroxylamine; N,N-dimethyl-formamide; 1,1'-carbonyldiimidazole; sodium hydroxide; trichlorophosphate; In methanol; water; N,N-dimethyl-formamide; isopropyl alcohol; acetonitrile;

DOI:10.3987/COM-17-13700

upstream raw materials:

4-Methylpyrimidine

4-fluorobenzoic acid ethyl ester

Downstream raw materials:

5-amino-3-(4-fluorophenyl)-4-(4-pyrimidinyl)isoxazole

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