2-(chloromethyl)-4-(trifluoromethyl)pyrimidine

• ChemBase ID: 798897
• Molecular Formular: C6H4ClF3N2
• Molecular Mass: 196.5575696
• Monoisotopic Mass: 196.00151048
• SMILES: c1c(nc(nc1)CCl)C(F)(F)F
• Canonical SMILES: ClCc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C6H4ClF3N2/c7-3-5-11-2-1-4(12-5)6(8,9)10/h1-2H,3H2
• InChIKey: CEVIJOALFRBIOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-(chloromethyl)-4-(trifluoromethyl)pyrimidine
• Synonyms: 2-(chloromethyl)-4-(trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 944905-91-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3973389
• LogD (pH = 7.4): 2.3973403
• Log P: 2.3973403
• Molar Refractivity: 37.7016 cm^3
• Polarizability: 13.7143 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%