4-chloro-6-(chloromethyl)pyrimidine

• ChemBase ID: 803752
• Molecular Formular: C5H4Cl2N2
• Molecular Mass: 163.00466
• Monoisotopic Mass: 161.9751535
• SMILES: c1c(ncnc1CCl)Cl
• Canonical SMILES: ClCc1ncnc(c1)Cl
• InChI: InChI=1S/C5H4Cl2N2/c6-2-4-1-5(7)9-3-8-4/h1,3H,2H2
• InChIKey: UICZKLGFGMANCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(chloromethyl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(chloromethyl)pyrimidine
• Synonyms: 4-CHLORO-6-(CHLOROMETHYL)PYRIMIDINE

Database IDs

• CAS Number: 85878-84-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5426673
• LogD (pH = 7.4): 1.5426712
• Log P: 1.5426713
• Molar Refractivity: 37.9331 cm^3
• Polarizability: 14.241081 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%