4,5,6-trichloro-2-methylpyrimidine

• ChemBase ID: 53663
• Molecular Formular: C5H3Cl3N2
• Molecular Mass: 197.44972
• Monoisotopic Mass: 195.93618115
• SMILES: c1(c(nc(nc1Cl)C)Cl)Cl
• Canonical SMILES: Cc1nc(Cl)c(c(n1)Cl)Cl
• InChI: InChI=1S/C5H3Cl3N2/c1-2-9-4(7)3(6)5(8)10-2/h1H3
• InChIKey: MLXZCYRURHJFLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6-trichloro-2-methylpyrimidine
• IUPAC Traditional name: 4,5,6-trichloro-2-methylpyrimidine
• Synonyms: 4,5,6-Trichloro-2-methylpyrimidine

Database IDs

• CAS Number: 1780-28-5
• MDL Number: MFCD12405315
• PubChem SID: 162058426
• PubChem CID: 231054

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8340864
• LogD (pH = 7.4): 2.8340867
• Log P: 2.8340867
• Molar Refractivity: 43.8837 cm^3
• Polarizability: 16.33225 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66 °C; 64-66°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%