2-bromo-4-(chloromethyl)pyridine

• ChemBase ID: 802825
• Molecular Formular: C6H5BrClN
• Molecular Mass: 206.4676
• Monoisotopic Mass: 204.92938885
• SMILES: n1c(cc(cc1)CCl)Br
• Canonical SMILES: ClCc1ccnc(c1)Br
• InChI: InChI=1S/C6H5BrClN/c7-6-3-5(4-8)1-2-9-6/h1-3H,4H2
• InChIKey: WRCMVKYFKWKRIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(chloromethyl)pyridine
• IUPAC Traditional name: 2-bromo-4-(chloromethyl)pyridine
• Synonyms: PYRIDINE, 2-BROMO-4-(CHLOROMETHYL)-

Database IDs

• CAS Number: 864460-68-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.317058
• LogD (pH = 7.4): 2.3170898
• Log P: 2.31709
• Molar Refractivity: 42.233 cm^3
• Polarizability: 16.07229 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%