347418-42-2

Basic information

• Product Name: Pyrimidine, 4-chloro-5-fluoro- (9CI)
• Synonyms: Pyrimidine, 4-chloro-5-fluoro- (9CI);4-Chloro-5-fluoropyrimidine;4-Chloro-5-fluoro-1,3-diazine;PyriMidine,4-chloro-5-fluoro-
• CAS NO: 347418-42-2
• Molecular Formula: C₄H₂ClFN₂
• Molecular Weight: 132.5234832
• Product Categories: PYRIMIDINE;Pyrimidine series;Building Blocks;Fluorine series
• Mol File: 347418-42-2.mol
• Article Data: 3

Chemical Properties

• Boiling Point: 181.1 °C at 760 mmHg
• Flash Point: 63.3 °C
• Appearance: /
• Density: 1.44 g/cm³
• Vapor Pressure: 1.18mmHg at 25°C
• Refractive Index: 1.505
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• PKA: -1.11±0.16(Predicted)
• CAS DataBase Reference: Pyrimidine, 4-chloro-5-fluoro- (9CI)(CAS DataBase Reference)
• NIST Chemistry Reference: Pyrimidine, 4-chloro-5-fluoro- (9CI)(347418-42-2)
• EPA Substance Registry System: Pyrimidine, 4-chloro-5-fluoro- (9CI)(347418-42-2)

Safety Data

• Hazard Codes: Xi
• RIDADR: 1993
• HazardClass: 3
• PackingGroup: Ⅲ
• Hazardous Substances Data: 347418-42-2(Hazardous Substances Data)

Usage

General Description

Pyrimidine, 4-chloro-5-fluoro- (9CI), also known as 4-chloro-5-fluoropyrimidine, is a chemical compound with the molecular formula C4H2ClFN2. It is a heterocyclic organic compound that contains both chlorine and fluorine atoms. Pyrimidine, 4-chloro-5-fluoro- (9CI) is commonly used in the synthesis of pharmaceuticals and agrochemicals due to its importance as a building block in medicinal chemistry. It is also utilized in research and development of various products in the chemical and pharmaceutical industries. Additionally, it is known for its potential biological activities and has been studied for its antitumor and antiviral properties. However, it is important to handle this compound with care, as it may have hazardous effects on health and the environment.

InChI:InChI=1/C4H2ClFN2/c5-4-3(6)1-7-2-8-4/h1-2H

Upstream product

• 671-35-2 5-fluoro-4-hydroxypyrimidine 

Downstream Products

• 137234-62-9 voriconazole 
• 1243245-21-7 N-(5-(4-acetylpiperazin-1-yl)pyridin-2-yl)-2-(4-(5-fluoropyrimidin-4-yl)phenyl)acetamide 
• 1398751-67-1 (5S)-1-((2R)-3-Cyclopentyl-2-{[formyl(hydroxy)amino]methyl}propanoyl)-N-(5-fluoro-4-pyrimidinyl)-4,5-dihydro-1H-pyrazole-5-carboxamide 
• 811450-26-7 5-fluoropyrimidin-4-amine 

Relevant articles and documents

A PROCESS FOR MAKING VORICONAZOLE

The present invention relates to a process of making a pair of trans-diastereomers of a compound of formula (I) comprising the step of reacting the compound of formula (VI) with an acid or a carboxylate salt thereof of formula (X) wherein M is hydrogen or an equivalent of a metal cation, in the presence of a metal salt in a solvent, and to the use of the compound (X) in making voriconazole.

Structure and amide-amide tautomerism of 4-hydroxypyrimidines. Determination of the tautomeric composition by 13C NMR spectroscopy

4-Hydroxypyrimidine and 5-fluoro-, 2-alkylthio-, and 2-amino-4-hydroxypyrimidines exist in solution as tautomeric mixtures of two oxo forms with conjugated and isolated double bonds in the heteroring, which can be regarded as cyclic amides. According to the 13C NMR data, the tautomer with isolated double bonds has a zwitterionic structure. Its fraction depends on the proton-donor power and dielectric constant of the solvent and the nature of the substituent in position 2. The tautomeric compositions were calculated on the basis of the intensity ratio of signals from the carbonyl carbon atoms, which turned out to be most sensitive to the tautomer structure. 2-Amino and 2-alkylthio groups were found to reduce the rate of exchange between the tautomeric forms.