4,6-difluoropyrimidine

• ChemBase ID: 32058
• Molecular Formular: C4H2F2N2
• Molecular Mass: 116.0688864
• Monoisotopic Mass: 116.01860451
• SMILES: c1nc(cc(n1)F)F
• Canonical SMILES: Fc1ncnc(c1)F
• InChI: InChI=1S/C4H2F2N2/c5-3-1-4(6)8-2-7-3/h1-2H
• InChIKey: MCLDVUCSDZGNRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-difluoropyrimidine
• IUPAC Traditional name: 4,6-difluoropyrimidine
• Synonyms: 4,6-Difluoropyrimidine

Database IDs

• CAS Number: 2802-62-2
• MDL Number: MFCD03412223
• PubChem SID: 160995365
• PubChem CID: 137717

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1230006
• LogD (pH = 7.4): 1.1230006
• Log P: 1.1230006
• Molar Refractivity: 25.1845 cm^3
• Polarizability: 8.192748 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.026

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%