5-fluoropyrimidine

• ChemBase ID: 53136
• Molecular Formular: C4H3FN2
• Molecular Mass: 98.0784232
• Monoisotopic Mass: 98.02802633
• SMILES: n1cncc(c1)F
• Canonical SMILES: Fc1cncnc1
• InChI: InChI=1S/C4H3FN2/c5-4-1-6-3-7-2-4/h1-3H
• InChIKey: KSPDSMOWMQFPBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoropyrimidine
• IUPAC Traditional name: pyrimidine,5-fluoro
• Synonyms: 5-Fluoropyrimidine

Database IDs

• CAS Number: 675-21-8
• MDL Number: MFCD06658278
• PubChem SID: 162057899
• PubChem CID: 69605

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.19243637
• LogD (pH = 7.4): 0.19243738
• Log P: 0.1924374
• Molar Refractivity: 22.9387 cm^3
• Polarizability: 8.298529 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%