4-chloro-5-fluoro-6-methylpyrimidine

• ChemBase ID: 288638
• Molecular Formular: C5H4ClFN2
• Molecular Mass: 146.5500632
• Monoisotopic Mass: 146.00470404
• SMILES: Cc1ncnc(Cl)c1F
• Canonical SMILES: Fc1c(C)ncnc1Cl
• InChI: InChI=1S/C5H4ClFN2/c1-3-4(7)5(6)9-2-8-3/h2H,1H3
• InChIKey: GHMKXPYBLNJQIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-fluoro-6-methylpyrimidine
• IUPAC Traditional name: 4-chloro-5-fluoro-6-methylpyrimidine
• Synonyms: 4-Chloro-5-fluoro-6-methylpyrimidine

Database IDs

• CAS Number: 898044-55-8
• PubChem SID: 180674169
• PubChem CID: 18736672

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.148011
• LogD (pH = 7.4): 1.1480292
• Log P: 1.1480294
• Molar Refractivity: 33.3963 cm^3
• Polarizability: 12.098385 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%