2-chloro-4-(chloromethyl)pyrimidine

• ChemBase ID: 798899
• Molecular Formular: C5H4Cl2N2
• Molecular Mass: 163.00466
• Monoisotopic Mass: 161.9751535
• SMILES: c1c(nc(nc1)Cl)CCl
• Canonical SMILES: ClCc1ccnc(n1)Cl
• InChI: InChI=1S/C5H4Cl2N2/c6-3-4-1-2-8-5(7)9-4/h1-2H,3H2
• InChIKey: HNHVCSCFJSKSQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 944902-31-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6269997
• LogD (pH = 7.4): 1.6269997
• Log P: 1.6269997
• Molar Refractivity: 37.5656 cm^3
• Polarizability: 14.298654 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%