4-bromo-2-(chloromethyl)pyridine

• ChemBase ID: 815125
• Molecular Formular: C6H5BrClN
• Molecular Mass: 206.4676
• Monoisotopic Mass: 204.92938885
• SMILES: n1c(cc(cc1)Br)CCl
• Canonical SMILES: ClCc1cc(Br)ccn1
• InChI: InChI=1S/C6H5BrClN/c7-5-1-2-9-6(3-5)4-8/h1-3H,4H2
• InChIKey: JJTOQZAHQZOCKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(chloromethyl)pyridine
• IUPAC Traditional name: 4-bromo-2-(chloromethyl)pyridine
• Synonyms: 4-bromo-2-(chloromethyl)pyridine

Database IDs

• CAS Number: 1001463-32-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1915987
• LogD (pH = 7.4): 2.1930218
• Log P: 2.19304
• Molar Refractivity: 40.8686 cm^3
• Polarizability: 16.022121 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%