2-chloro-4-(4-fluorophenyl)pyrimidine

• ChemBase ID: 816246
• Molecular Formular: C10H6ClFN2
• Molecular Mass: 208.6194432
• Monoisotopic Mass: 208.0203541
• SMILES: c1c(nc(nc1)Cl)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1ccnc(n1)Cl
• InChI: InChI=1S/C10H6ClFN2/c11-10-13-6-5-9(14-10)7-1-3-8(12)4-2-7/h1-6H
• InChIKey: DGTAWQNEBOGYLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(4-fluorophenyl)pyrimidine
• IUPAC Traditional name: 2-chloro-4-(4-fluorophenyl)pyrimidine
• Synonyms: 2-CHLORO-4-(4-FLUORO-PHENYL)-PYRIMIDINE

Database IDs

• CAS Number: 85979-59-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.134063
• LogD (pH = 7.4): 3.1340635
• Log P: 3.1340635
• Molar Refractivity: 53.2015 cm^3
• Polarizability: 21.135576 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%