4,5-dichloro-6-methylpyrimidine

• ChemBase ID: 68250
• Molecular Formular: C5H4Cl2N2
• Molecular Mass: 163.00466
• Monoisotopic Mass: 161.9751535
• SMILES: c1nc(c(c(n1)C)Cl)Cl
• Canonical SMILES: Clc1c(C)ncnc1Cl
• InChI: InChI=1S/C5H4Cl2N2/c1-3-4(6)5(7)9-2-8-3/h2H,1H3
• InChIKey: SIUNBOQRQYAIJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-6-methylpyrimidine
• IUPAC Traditional name: 4,5-dichloro-6-methylpyrimidine
• Synonyms: 4,5-Dichloro-6-methylpyrimidine

Database IDs

• CAS Number: 83942-10-3
• MDL Number: MFCD09909763
• PubChem SID: 162033982
• PubChem CID: 11789537

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6093206
• LogD (pH = 7.4): 1.6093715
• Log P: 1.6093721
• Molar Refractivity: 37.9847 cm^3
• Polarizability: 14.271834 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%