2-(chloromethyl)-5-fluoropyrimidine

• ChemBase ID: 813861
• Molecular Formular: C5H4ClFN2
• Molecular Mass: 146.5500632
• Monoisotopic Mass: 146.00470404
• SMILES: c1(cnc(nc1)CCl)F
• Canonical SMILES: ClCc1ncc(cn1)F
• InChI: InChI=1S/C5H4ClFN2/c6-1-5-8-2-4(7)3-9-5/h2-3H,1H2
• InChIKey: JTZQALAWTLCKRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-fluoropyrimidine
• IUPAC Traditional name: 2-(chloromethyl)-5-fluoropyrimidine
• Synonyms: 2-(chloromethyl)-5-fluoropyrimidine

Database IDs

• CAS Number: 1196151-61-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2788739
• LogD (pH = 7.4): 1.278874
• Log P: 1.278874
• Molar Refractivity: 32.3163 cm^3
• Polarizability: 12.038301 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%