2-chloro-5-fluoro-4-methylpyrimidine

• ChemBase ID: 288448
• Molecular Formular: C5H4ClFN2
• Molecular Mass: 146.5500632
• Monoisotopic Mass: 146.00470404
• SMILES: Cc1nc(Cl)ncc1F
• Canonical SMILES: Clc1ncc(c(n1)C)F
• InChI: InChI=1S/C5H4ClFN2/c1-3-4(7)2-8-5(6)9-3/h2H,1H3
• InChIKey: ITAJKPNAPXHDDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 134000-96-7
• PubChem SID: 180673979
• PubChem CID: 20778073

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2323579
• LogD (pH = 7.4): 1.2323579
• Log P: 1.2323579
• Molar Refractivity: 33.0288 cm^3
• Polarizability: 12.127478 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%