2-Chloro-5-fluoro-4-(methylthio)pyrimidine

Name: 2-Chloro-5-fluoro-4-(methylthio)pyrimidine
Brand: ChemScene
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CAS No. 87789-51-3
Cat. No. CS-0045698
Purity≥96%
MDL No.MFCD16876993

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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2-Chloro-5-fluoro-4-(methylthio)pyrimidine|CS-0045698

Structure of 87789-51-3

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General Information

CAS No. 87789-51-3
Cat. No. CS-0045698
Purity ≥96%
MDL No. MFCD16876993
Storage -20°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₅H₄ClFN₂S
Molecular Weight 178.62
Synonym(s) 2-Chloro-5-fluoro-4-(methylsulfanyl)pyrimidine
SMILES CSC1=NC(Cl)=NC=C1F

Description

2-Chloro-5-fluoro-4-(methylthio)pyrimidine is a fluorinated pyrimidine derivative featuring a methylthio group at the 4-position and halogen substituents at the 2- and 5-positions. This electron-deficient scaffold enables direct coupling in cross-coupling reactions, serving as a key building block for medicinal chemistry applications. The molecule exhibits enhanced stability under standard conditions and facilitates efficient functionalization in late-stage derivatization workflows.

Application

2-Chloro-5-fluoro-4-(methylthio)pyrimidine serves as a versatile building block in heterocyclic synthesis, enabling efficient construction of pyrimidine-based scaffolds. Its orthogonal reactivity—where the chloro and fluoro groups facilitate selective nucleophilic substitution—supports diverse functionalization under mild conditions. The methylthio group enhances solubility and stability, while the overall structure exhibits excellent bench stability and compatibility with standard coupling protocols. This compound functions effectively in the synthesis of pharmaceutical intermediates and agrochemicals.

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H320-H335
Precautionary Statements : P261-P280-P302+P352

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Computational Chemistry Data

TPSA 25.78
LogP 1.991
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Chloride

Building Blocks Skeleton Aromatic heterocycle compounds Pyrimidine compounds

Key Words

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2-Chloro-5-fluoro-4-(methylthio)pyrimidine

CAS No. 87789-51-3

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