2-(chloromethyl)-4-(4-fluorophenyl)pyrimidine

• ChemBase ID: 801997
• Molecular Formular: C11H8ClFN2
• Molecular Mass: 222.6460232
• Monoisotopic Mass: 222.03600417
• SMILES: c1c(nc(nc1)CCl)c1ccc(cc1)F
• Canonical SMILES: ClCc1nccc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C11H8ClFN2/c12-7-11-14-6-5-10(15-11)8-1-3-9(13)4-2-8/h1-6H,7H2
• InChIKey: OQERJGZGBWZVJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-(4-fluorophenyl)pyrimidine
• IUPAC Traditional name: 2-(chloromethyl)-4-(4-fluorophenyl)pyrimidine
• Synonyms: 2-(CHLOROMETHYL)-4-(4-FLUOROPHENYL)PYRIMIDINE

Database IDs

• CAS Number: 944899-86-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3229198
• LogD (pH = 7.4): 3.3229413
• Log P: 3.3229415
• Molar Refractivity: 57.0805 cm^3
• Polarizability: 22.795406 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%