5-chloro-2-(chloromethyl)pyrimidine

• ChemBase ID: 803748
• Molecular Formular: C5H4Cl2N2
• Molecular Mass: 163.00466
• Monoisotopic Mass: 161.9751535
• SMILES: c1(cnc(nc1)CCl)Cl
• Canonical SMILES: ClCc1ncc(cn1)Cl
• InChI: InChI=1S/C5H4Cl2N2/c6-1-5-8-2-4(7)3-9-5/h2-3H,1H2
• InChIKey: QWCRLUJTUHEVAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(chloromethyl)pyrimidine
• IUPAC Traditional name: 5-chloro-2-(chloromethyl)pyrimidine
• Synonyms: 5-CHLORO-2-(CHLOROMETHYL)PYRIMIDINE

Database IDs

• CAS Number: 944902-28-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6960909
• LogD (pH = 7.4): 1.6960914
• Log P: 1.6960914
• Molar Refractivity: 36.9047 cm^3
• Polarizability: 14.20985 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%