5-bromo-2,4,6-trichloropyrimidine

• ChemBase ID: 798869
• Molecular Formular: C4BrCl3N2
• Molecular Mass: 262.3192
• Monoisotopic Mass: 259.83104305
• SMILES: c1(c(nc(nc1Cl)Cl)Cl)Br
• Canonical SMILES: Clc1nc(Cl)c(c(n1)Cl)Br
• InChI: InChI=1S/C4BrCl3N2/c5-1-2(6)9-4(8)10-3(1)7
• InChIKey: GKTWIIVEUYLSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,4,6-trichloropyrimidine
• IUPAC Traditional name: 5-bromo-2,4,6-trichloropyrimidine
• Synonyms: 5-bromo-2,4,6-trichloropyrimidine

Database IDs

• CAS Number: 63931-21-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.375482
• LogD (pH = 7.4): 3.375482
• Log P: 3.375482
• Molar Refractivity: 47.5759 cm^3
• Polarizability: 17.808857 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%