5-bromo-2,4-dichloro-6-methylpyrimidine

• ChemBase ID: 67885
• Molecular Formular: C5H3BrCl2N2
• Molecular Mass: 241.90072
• Monoisotopic Mass: 239.88566547
• SMILES: c1(nc(c(c(n1)C)Br)Cl)Cl
• Canonical SMILES: Clc1nc(C)c(c(n1)Cl)Br
• InChI: InChI=1S/C5H3BrCl2N2/c1-2-3(6)4(7)10-5(8)9-2/h1H3
• InChIKey: RRWAPFKBOJWJGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,4-dichloro-6-methylpyrimidine
• IUPAC Traditional name: 5-bromo-2,4-dichloro-6-methylpyrimidine
• Synonyms: 5-Bromo-2,4-dichloro-6-methylpyrimidine

Database IDs

• CAS Number: 56745-01-8
• MDL Number: MFCD00504524
• PubChem SID: 162033620
• PubChem CID: 4591837

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6826303
• LogD (pH = 7.4): 2.6826305
• Log P: 2.6826305
• Molar Refractivity: 46.3013 cm^3
• Polarizability: 17.426277 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+%