Description

4-Chloro-6-phenylpyrimidine (CAS No. 3435-26-5) is a high-purity heterocyclic organic compound with the molecular formula C₁₀H₇ClN₂. This chlorinated pyrimidine derivative features a phenyl substituent at the 6-position, making it a versatile intermediate for pharmaceutical, agrochemical, and materials science research. Its rigid aromatic structure and reactive chloro group enable facile functionalization via nucleophilic substitution or cross-coupling reactions. Supplied as a white to off-white crystalline powder with ≥95% purity (HPLC), this compound is ideal for medicinal chemistry applications, including kinase inhibitor development and structure-activity relationship studies. Each batch undergoes rigorous QC analysis (NMR, LC-MS) to ensure consistency. Store under inert atmosphere at 2-8°C for optimal stability.

Properties

• CAS Number: 3435-26-5
• Complexity: 157
• IUPAC Name: 4-chloro-6-phenyl-pyrimidine
• InChI: InChI=1S/C10H7ClN2/c11-10-6-9(12-7-13-10)8-4-2-1-3-5-8/h1-7H
• InChI Key: RHTJKTOWBBKGNJ-UHFFFAOYSA-N
• Exact Mass: 190.0297759
• Molecular Formula: C10H7ClN2
• Molecular Weight: 190.63
• SMILES: C1=CC=C(C=C1)C2=CC(=NC=N2)Cl
• Topological: 25.8
• Monoisotopic Mass: 190.0297759
• Synonyms: 4-Chloro-6-phenylpyrimidine, 3435-26-5, Pyrimidine, 4-chloro-6-phenyl-, DTXSID10343950, DTXCID10295026, 808-692-3, rhtjktowbbkgnj-uhfffaoysa-n, MFCD00234604, 4-chloro-6-phenyl-pyrimidine, SCHEMBL632053, SCHEMBL28474967, DAA43526, SBB054540, AKOS002672882, SB57508, SDCCGSBI-0660094.P001, SY152244, DB-332244, CS-0045908, VU0608722-1, D82880, EN300-133703, AC-907/25004991, F3284-7953, Z800200798

Application

4-Chloro-6-phenylpyrimidine serves as a key scaffold in medicinal chemistry for developing kinase inhibitors and other biologically active compounds. The reactive 4-chloro position allows efficient derivatization through Suzuki couplings or nucleophilic aromatic substitution. Researchers utilize this building block in fragment-based drug discovery, particularly for targeting ATP-binding sites. It has shown promise as an intermediate in the synthesis of anticancer and anti-inflammatory agents. The phenyl-pyrimidine core also finds applications in materials science as a ligand for metal-organic frameworks.

Safety and Hazards

GHS Hazard Statements

• H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
• H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

Precautionary Statements

• P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (100%)
• Eye Dam. 1 (100%)

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