4-(Trifluoromethyl)pyrimidine

Base Information

• Chemical Name: 4-(Trifluoromethyl)pyrimidine
• CAS No.: 136547-16-5
• Molecular Formula: C₅H₃F₃N₂
• Molecular Weight: 148.087
• Hs Code.: 2933599590
• DSSTox Substance ID: DTXSID30567853
• Wikidata: Q72512818
• Mol file: 136547-16-5.mol

Synonyms:4-(Trifluoromethyl)pyrimidine;136547-16-5;4-Trifluoromethylpyrimidine;pyrimidine, 4-(trifluoromethyl)- (9ci);pyrimidine,4-(trifluoromethyl)-;SCHEMBL742533;AMY2683;DTXSID30567853;BKDUWMJFLCNPKP-UHFFFAOYSA-N;KWAIDSXBJHFFHO-UHFFFAOYSA-N;MFCD13186003;AKOS006332955;SB55733;TS-01937;CS-0270864;F11773;EN300-1196601;A807086

Chemical Property of 4-(Trifluoromethyl)pyrimidine

Chemical Property:

• Vapor Pressure: 8.58mmHg at 25°C
• Refractive Index: 1.415
• Boiling Point: 137.9 °C at 760 mmHg
• Flash Point: 37.2 °C
• PSA: 25.78000
• Density: 1.353 g/cm³
• LogP: 1.49540
• Storage Temp.: 2-8°C
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 148.02483259
• Heavy Atom Count: 10
• Complexity: 112

Purity/Quality:

98% ^*data from raw suppliers

4-(Trifluoromethyl)pyrimidine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN=CN=C1C(F)(F)F

Technology Process of 4-(Trifluoromethyl)pyrimidine

There total 4 articles about 4-(Trifluoromethyl)pyrimidine 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: 82.0%

4-trifluoromethyl-2-mercaptopyrimidine (136547-17-6) → 4-(trifluoromethyl)pyrimidine (136547-16-5)

Guidance literature:

With nitric acid; In water; at 50 ℃; for 1h;

DOI:10.1080/10426507.2016.1225057

Reference yield: 82.0%

2-hydrazino-4-(trifluoromethyl)pyrimidine → 4-(trifluoromethyl)pyrimidine (136547-16-5)

Guidance literature:

With water; oxygen; copper(II) sulfate; at 80 ℃; for 6h; Green chemistry;

DOI:10.1039/c3gc41658e

Reference yield: 33.0%

(E)-4-Ethoxy-1,1,1-trifluoro-3-buten-2-one (59938-06-6) + formamidine acetic acid (3473-63-0) → 4-(trifluoromethyl)pyrimidine (136547-16-5)

Guidance literature:

formamidine acetic acid; With sodium; In methanol; for 0.166667h;

(E)-4-Ethoxy-1,1,1-trifluoro-3-buten-2-one; In methanol; for 3h;

DOI:10.1021/jo502865f

upstream raw materials:

4-ethoxy-1,1,1-trifluoro-3-butene-2-one

formamide

(E)-4-Ethoxy-1,1,1-trifluoro-3-buten-2-one

formamidine acetic acid

Refernces

• 1、 ?turala, Ji?í,Bohá?ová, Soňa,Chudoba, Josef,Metelková, Radka,Cibulka, Radek. "Electron-deficient heteroarenium salts: An organocatalytic tool for activation of hydrogen peroxide in oxidations". . p. 2676 - 2699. Retrieved 2015/03/18.
• 2、 Gerus, I. I.,Vdovenko, S. I.,Gorbunova, M. G.,Kukhar', V. P.. "4-TRIFLUOROMETHYLPYRIMIDINES". . p. 398 - 406. Retrieved 2007/10/02.