Phenyl(pyrimidin-4-yl)methanone

Base Information

• Chemical Name: Phenyl(pyrimidin-4-yl)methanone
• CAS No.: 68027-80-5
• Molecular Formula: C11H8N2O
• Molecular Weight: 184.194
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID50218214
• Nikkaji Number: J699.104A
• Wikidata: Q83095006
• Mol file: 68027-80-5.mol

Synonyms:phenyl(pyrimidin-4-yl)methanone;68027-80-5;4-benzoylpyrimidine;Methanone, phenyl-4-pyrimidinyl-;Methanone,phenyl-4-pyrimidinyl-;SCHEMBL7068751;DTXSID50218214;AKOS013303299;SB56330;CS-0238258;EN300-192171

Chemical Property of Phenyl(pyrimidin-4-yl)methanone

Chemical Property:

• Vapor Pressure: 0.00016mmHg at 25°C
• Boiling Point: 331°Cat760mmHg
• Flash Point: 158.3°C
• PSA: 42.85000
• Density: 1.196g/cm³
• LogP: 1.70760
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 184.063662883
• Heavy Atom Count: 14
• Complexity: 200

Purity/Quality:

98%min ^*data from raw suppliers

4-benzoylpyrimidine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)C2=NC=NC=C2

Technology Process of Phenyl(pyrimidin-4-yl)methanone

There total 4 articles about Phenyl(pyrimidin-4-yl)methanone 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: 80.0%

ethyl pyrimidine-4-carboxylate (62846-82-6) + phenylmagnesium chloride (100-59-4) → phenyl(4-pyrimidinyl)methanone (68027-80-5)

Guidance literature:

In tetrahydrofuran; -80 deg C to rt;

DOI:10.3987/COM-95-7248

Reference yield: 69.8%

→ phenyl(4-pyrimidinyl)methanone (68027-80-5)

Guidance literature:

With aluminum (III) chloride; In 1,2-dichloro-ethane; at 10 - 20 ℃; for 3h; Inert atmosphere;

Reference yield:

α-(4-pyrimidyl)phenylacetonitrile (130532-95-5) → phenyl(4-pyrimidinyl)methanone (68027-80-5)

Guidance literature:

With oxygen; sodium hydride; Yield given. Multistep reaction; 1.) THF, 5 min;

DOI:10.3987/COM-90-5369

upstream raw materials:

α-(4-pyrimidyl)phenylacetonitrile

ethyl pyrimidine-4-carboxylate

phenylmagnesium chloride

phenylacetonitrile

Refernces

• 1、 Heinisch, Gottfried,Holzer, Wolfgang,Langer, Thierry,Lukavsky, Peter. "Aryl diazinyl ketoximes: Synthesis and configurational assignment". . p. 151 - 172. Retrieved 2007/10/02.