4-chloro-6-(4-fluorophenyl)pyrimidine

• ChemBase ID: 114326
• Molecular Formular: C10H6ClFN2
• Molecular Mass: 208.6194432
• Monoisotopic Mass: 208.0203541
• SMILES: c1c(ncnc1Cl)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1ncnc(c1)Cl
• InChI: InChI=1S/C10H6ClFN2/c11-10-5-9(13-6-14-10)7-1-3-8(12)4-2-7/h1-6H
• InChIKey: KYBYBOZNMFRRSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(4-fluorophenyl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(4-fluorophenyl)pyrimidine
• Synonyms: 4-chloro-6-(4-fluorophenyl)pyrimidine

Database IDs

• MDL Number: MFCD09861700
• PubChem SID: 162099320
• PubChem CID: 599728

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0497224
• LogD (pH = 7.4): 3.0497348
• Log P: 3.0497348
• Molar Refractivity: 53.569 cm^3
• Polarizability: 21.074387 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.638

Product Information

• Purity: 95+%