5-bromo-2-(4-chlorophenyl)pyrimidine

• ChemBase ID: 803618
• Molecular Formular: C10H6BrClN2
• Molecular Mass: 269.52504
• Monoisotopic Mass: 267.94028788
• SMILES: c1(cnc(nc1)c1ccc(cc1)Cl)Br
• Canonical SMILES: Clc1ccc(cc1)c1ncc(cn1)Br
• InChI: InChI=1S/C10H6BrClN2/c11-8-5-13-10(14-6-8)7-1-3-9(12)4-2-7/h1-6H
• InChIKey: KXPSCRRPUXNJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(4-chlorophenyl)pyrimidine
• IUPAC Traditional name: 5-bromo-2-(4-chlorophenyl)pyrimidine
• Synonyms: 5-BROMO-2-(4-CHLOROPHENYL)PYRIMIDINE

Database IDs

• CAS Number: 177727-15-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7339878
• LogD (pH = 7.4): 3.7339962
• Log P: 3.7339962
• Molar Refractivity: 70.561 cm^3
• Polarizability: 23.475298 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%