3-bromo-2-(chloromethyl)pyridine

• ChemBase ID: 113040
• Molecular Formular: C6H5BrClN
• Molecular Mass: 206.4676
• Monoisotopic Mass: 204.92938885
• SMILES: c1(ncccc1Br)CCl
• Canonical SMILES: ClCc1ncccc1Br
• InChI: InChI=1S/C6H5BrClN/c7-5-2-1-3-9-6(5)4-8/h1-3H,4H2
• InChIKey: FGRPSQGAABFCHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-(chloromethyl)pyridine
• IUPAC Traditional name: 3-bromo-2-(chloromethyl)pyridine
• Synonyms: 3-bromo-2-(chloromethyl)pyridine

Database IDs

• CAS Number: 122851-69-8
• MDL Number: MFCD13189055
• PubChem SID: 162097698
• PubChem CID: 14273133

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1926422
• LogD (pH = 7.4): 2.193035
• Log P: 2.19304
• Molar Refractivity: 40.8686 cm^3
• Polarizability: 16.02698 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: LMS °C

Product Information

• Purity: >95%; 98%