4-chloro-6-(difluoromethyl)-5-methylpyrimidine

• ChemBase ID: 804311
• Molecular Formular: C6H5ClF2N2
• Molecular Mass: 178.5671064
• Monoisotopic Mass: 178.01093229
• SMILES: c1(c(ncnc1C(F)F)Cl)C
• Canonical SMILES: FC(c1ncnc(c1C)Cl)F
• InChI: InChI=1S/C6H5ClF2N2/c1-3-4(6(8)9)10-2-11-5(3)7/h2,6H,1H3
• InChIKey: CSCIHCBGOFEHOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(difluoromethyl)-5-methylpyrimidine
• IUPAC Traditional name: 4-chloro-6-(difluoromethyl)-5-methylpyrimidine
• Synonyms: 4-CHLORO-6-DIFLUOROMETHYL-5-METHYLPYRIMIDINE

Database IDs

• CAS Number: 425394-83-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9334227
• LogD (pH = 7.4): 1.9334228
• Log P: 1.9334228
• Molar Refractivity: 38.3599 cm^3
• Polarizability: 13.790935 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%