2,4,6-Trifluoropyrimidine

Base Information

• Chemical Name: 2,4,6-Trifluoropyrimidine
• CAS No.: 696-82-2
• Molecular Formula: C4HF3N2
• Molecular Weight: 134.061
• Hs Code.: 2933599090
• European Community (EC) Number: 211-801-1
• DSSTox Substance ID: DTXSID40219876
• Nikkaji Number: J206.017E
• Wikidata: Q72513365
• Mol file: 696-82-2.mol

Synonyms:2,4,6-Trifluoropyrimidine;696-82-2;C4HF3N2;Pyrimidine, 2,4,6-trifluoro-;MFCD00039705;EINECS 211-801-1;2,4, 6-trifluoropyrimidine;SCHEMBL113096;AMY128;DTXSID40219876;C4-H-F3-N2;BBL101563;STL555359;AKOS005259689;CS-W011072;SB57442;AC-26652;DS-10783;SY106483;A9216;FT-0609874;EN300-103945;O10583;W-203553

Chemical Property of 2,4,6-Trifluoropyrimidine

Chemical Property:

• Vapor Pressure: 0.584mmHg at 25°C
• Refractive Index: 1.405
• Boiling Point: 195.6 °C at 760 mmHg
• PKA: -7.88±0.30(Predicted)
• Flash Point: 35.7 °C
• PSA: 25.78000
• Density: 1.514 g/cm³
• LogP: 0.89390
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Sensitive.: Moisture Sensitive
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 134.00918253
• Heavy Atom Count: 9
• Complexity: 89.8

Purity/Quality:

98%,99%, ^*data from raw suppliers

2,4,6-trifluoropyrimidine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C,Xi
• Hazard Codes: C,Xi
• Statements: 34-37
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(N=C(N=C1F)F)F

Technology Process of 2,4,6-Trifluoropyrimidine

There total 3 articles about 2,4,6-Trifluoropyrimidine 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: 79.0%

2,4,6-trichloropyrimidine (3764-01-0) → 2,4,6-trifluoropyrimidine (696-82-2)

Guidance literature:

With 1,8-bis(dimethylamino)naphthalene (hydrogen fluoride); In acetonitrile; Ambient temperature;

DOI:10.1039/c39930000855

Reference yield: 37.0%

2,4,6-trichloropyrimidine (3764-01-0) → 2,4-dichloro-6-fluoropyrimidine (3833-57-6) + 2-fluoro-4,6-dichloropyrimidine (3824-45-1) + 2,4,6-trifluoropyrimidine (696-82-2)

Guidance literature:

With potassium fluoride; at 300 ℃; for 2h; Product distribution; C₄HCl₃N₂/KF = 4 x 10 E-2, other times, other temperatures, other molar ratios, other fluorinated products;

DOI:10.1016/S0022-1139(00)81784-4

Reference yield:

→ 2,4,6-trifluoropyrimidine (696-82-2)

Guidance literature:

DOI:10.1021/ja01500a078 DOI:10.1021/jm00342a013 DOI:10.1007/BF00944235

upstream raw materials:

2,4,6-trichloropyrimidine

Downstream raw materials:

4.6-Difluoro-2-methoxypyrimidin

2,4-difluoro-6-methoxy-pyrimidine

4-amino-2,6-difluoropyrimidine

2-amino-4,6-difluoropyrimidine

Refernces

• 1、 Schomaker,Delia. "Arylation of halogenated pyrimidines via a suzuki coupling reaction". . p. 7125 - 7128. Retrieved 2007/10/03.
• 2、 Chambers, Richard D.,Korn, Stewart R.,Sandford, Graham. "Reactions involving fluoride ion. Part 37. "Proton Sponge" hydrofluoride as a fluoride ion donor". . p. 103 - 108. Retrieved 2007/10/02.