4-Chloro-6-(4-Methylphenyl)-2-(Methylsulfanyl)-5-Pyrimidinecarbonitrile
[CAS# 128640-74-4]

Identification

• Classification: Pharmaceutical intermediate >> Heterocyclic compound intermediate >> Pyrimidine compound >> Phenylpyrimidine
• Name: 4-Chloro-6-(4-Methylphenyl)-2-(Methylsulfanyl)-5-Pyrimidinecarbonitrile
• Synonyms: 4-Chloro-2-methylsulfanyl-6-p-tolyl-pyrimidine-5-carbonitrile; 4-Chloro-5-cyano-2-methylthio-6-(p-tolyl)pyrimidine; 4-Chloro-6-(4-Methylphenyl)-2-(Methylsulfanyl)-5-Pyrimidinecarbonitrile
• Molecular Formula: C₁₃H₁₀ClN₃S
• Molecular Weight: 275.76
• CAS Registry Number: 128640-74-4
• SMILES: CC1=CC=C(C=C1)C2=C(C(=NC(=N2)SC)Cl)C#N
• InChI: 1S/C13H10ClN3S/c1-8-3-5-9(6-4-8)11-10(7-15)12(14)17-13(16-11)18-2/h3-6H,1-2H3
• InChIKey: ASPBFSRVAPVCDU-UHFFFAOYSA-N

Properties

• Density: 1.4±0.1g/cm³ (Cal.)
• Melting point: 156-158°C (Expl.)
• Boiling point: 475.2±45.0°C at 760 mmHg (Cal.)
• Flash point: 241.2±28.7°C (Cal.)
• Refractive index: 1.647 (Cal.)

Safety Data

• Safety Code: S9;S26;S36/37
• Risk Code: R20/21/22;R36/37/38
• Hazard Symbol: X
• Transport Information: UN3439
• Safety Description: DANGER: POISON, causes cyanosis; skin, eye, lung irritation