5-Chloro-2,4-difluoro-6-methylpyrimidine

Base Information

• Chemical Name: 5-Chloro-2,4-difluoro-6-methylpyrimidine
• CAS No.: 72630-78-5
• Molecular Formula: C₅H₃ClF₂N₂
• Molecular Weight: 164.542
• Hs Code.: 2933599590
• European Community (EC) Number: 921-626-9
• DSSTox Substance ID: DTXSID30515576
• Wikidata: Q82376509
• Mol file: 72630-78-5.mol

Synonyms:5-chloro-2,4-difluoro-6-methylpyrimidine;72630-78-5;5-Chloro-2,4-difluoro-6-methyl-pyrimidine;Pyrimidine,5-chloro-2,4-difluoro-6-methyl-;SCHEMBL8947552;DTXSID30515576;1-Boc-4-Hydroxy-L-prolineethylester;MFCD00036058;AKOS006345917;SB55922;CS-0455295;FT-0664626;A837582;5-chloranyl-2,4-bis(fluoranyl)-6-methyl-pyrimidine;W-203641;5-chloro-2,4-difluoro-6-methyl-pyrimidine, AldrichCPR

Chemical Property of 5-Chloro-2,4-difluoro-6-methylpyrimidine

Chemical Property:

• Vapor Pressure: 0.0155mmHg at 25°C
• Melting Point: 3 °C
• Refractive Index: 1.483
• Boiling Point: 264.9 °C at 760 mmHg
• PKA: -3.22±0.39(Predicted)
• Flash Point: 114 °C
• PSA: 25.78000
• Density: 1.462 g/cm³
• LogP: 1.71660
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 163.9952821
• Heavy Atom Count: 10
• Complexity: 124

Purity/Quality:

98%Min ^*data from raw suppliers

5-Chloro-2,4-difluoro-6-methylpyrimidine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-41-37/38-22
• Safety Statements: 26-36/37/39-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=NC(=N1)F)F)Cl
• Uses: 5-Chloro-2,4-difluoro-6-methylpyrimidine (cas# 72630-78-5) is a compound useful in organic synthesis.

Technology Process of 5-Chloro-2,4-difluoro-6-methylpyrimidine

There total 2 articles about 5-Chloro-2,4-difluoro-6-methylpyrimidine 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: 88.0%

6-Methyl-2,4,5-trichloropyrimidine (6554-69-4) → 2,4-difluoro-5-chloro-6-methyl pyrimidine (72630-78-5)

Guidance literature:

With hydrogen fluoride; at 100 - 140 ℃; for 6h; under 15001.2 Torr;

DOI:10.1016/S0022-1139(00)81461-X

Reference yield: 40.0%

6-Methyl-2,4,5-trichloropyrimidine (6554-69-4) → 2,4-difluoro-5-chloro-6-methyl pyrimidine (72630-78-5) + 4-fluoro-2,5-dichloro-6-methylpyrimidine

Guidance literature:

With potassium fluoride; 18-crown-6 ether; In nitrobenzene; at 208 ℃; for 7h; Kinetics; Mechanism; Thermodynamic data; var. solvent, catalyst, fluorinating agent; ΔH(excit.), ΔS(excit.), ΔEa(excit.);

DOI:10.1016/S0022-1139(00)85019-8

upstream raw materials:

6-Methyl-2,4,5-trichloropyrimidine

Refernces

• 1、 Klauke, E.,Oehlmann, L.,Baasner, B.. "FLUORINATED HETEROCYCLIC COMPOUNDS: SELECTIVE CHLORONE/FLUORINE EXCHANGE REACTIONS ON PYRIMIDINES". . p. 495 - 514. Retrieved 2007/10/02.