4-chloro-2-(chloromethyl)pyrimidine

• ChemBase ID: 803780
• Molecular Formular: C5H4Cl2N2
• Molecular Mass: 163.00466
• Monoisotopic Mass: 161.9751535
• SMILES: c1c(nc(nc1)CCl)Cl
• Canonical SMILES: ClCc1nccc(n1)Cl
• InChI: InChI=1S/C5H4Cl2N2/c6-3-5-8-2-1-4(7)9-5/h1-2H,3H2
• InChIKey: STLWHIYGDWYWRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(chloromethyl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-(chloromethyl)pyrimidine
• Synonyms: 4-CHLORO-2-(CHLOROMETHYL)PYRIMIDINE

Database IDs

• CAS Number: 3842-28-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9894869
• LogD (pH = 7.4): 1.9894911
• Log P: 1.9894912
• Molar Refractivity: 37.966 cm^3
• Polarizability: 14.242497 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%