4-bromo-5-fluoropyrimidine

• ChemBase ID: 97676
• Molecular Formular: C4H2BrFN2
• Molecular Mass: 176.9744832
• Monoisotopic Mass: 175.93853829
• SMILES: n1cnc(c(c1)F)Br
• Canonical SMILES: Fc1cncnc1Br
• InChI: InChI=1S/C4H2BrFN2/c5-4-3(6)1-7-2-8-4/h1-2H
• InChIKey: PPJOFMHOVLXHPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-fluoropyrimidine
• IUPAC Traditional name: 4-bromo-5-fluoropyrimidine
• Synonyms: 4-Bromo-5-fluoro-1,3-diazine; 4-Bromo-5-fluoropyrimidine

Database IDs

• CAS Number: 1003706-87-3
• MDL Number: MFCD09955612
• PubChem SID: 162084261
• PubChem CID: 44828535

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1667118
• LogD (pH = 7.4): 1.166712
• Log P: 1.166712
• Molar Refractivity: 31.4037 cm^3
• Polarizability: 11.500638 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store at -20°C/Store under Argon