4-chloro-5-fluoro-2-methylpyrimidine

• ChemBase ID: 69051
• Molecular Formular: C5H4ClFN2
• Molecular Mass: 146.5500632
• Monoisotopic Mass: 146.00470404
• SMILES: c1(nc(c(cn1)F)Cl)C
• Canonical SMILES: Cc1ncc(c(n1)Cl)F
• InChI: InChI=1S/C5H4ClFN2/c1-3-8-2-4(7)5(6)9-3/h2H,1H3
• InChIKey: QSFGQHQXDKLATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-fluoro-2-methylpyrimidine
• IUPAC Traditional name: 4-chloro-5-fluoro-2-methylpyrimidine
• Synonyms: 4-Chloro-5-fluoro-2-methylpyrimidine; 4-chloro-5-fluoro-2-methyl-pyrimidine

Database IDs

• CAS Number: 898044-50-3
• MDL Number: MFCD09834964
• PubChem SID: 162034780
• PubChem CID: 574155

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5592663
• LogD (pH = 7.4): 1.5592811
• Log P: 1.5592813
• Molar Refractivity: 33.4292 cm^3
• Polarizability: 12.098882 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.095

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%