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

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

Uses

Used in Pharmaceutical Industry:
Pyrimidine, 4-chloro-5-fluoro(9CI) is used as a key intermediate in the synthesis of various pharmaceuticals for its ability to contribute to the development of new drugs with potential therapeutic applications. Its unique structure allows for the creation of molecules with specific biological activities, enhancing the effectiveness of medications.
Used in Agrochemical Industry:
In the agrochemical sector, Pyrimidine, 4-chloro-5-fluoro(9CI) serves as a crucial component in the production of pesticides and other agrochemicals, leveraging its chemical properties to improve the performance and selectivity of these products in agricultural applications.
Used in Research and Development:
Pyrimidine, 4-chloro-5-fluoro(9CI) is utilized in research and development within the chemical and pharmaceutical industries. It aids scientists in exploring new chemical reactions, understanding molecular interactions, and developing innovative products that can address unmet needs in healthcare and agriculture.
It is important to handle Pyrimidine, 4-chloro-5-fluoro(9CI) with care due to its potential hazardous effects on health and the environment. Proper safety measures should be implemented during its production, use, and disposal to minimize any adverse impacts.

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 
• 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 
• 1243245-21-7 N-(5-(4-acetylpiperazin-1-yl)pyridin-2-yl)-2-(4-(5-fluoropyrimidin-4-yl)phenyl)acetamide 

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.