3-bromo-2-chloro-6-methylpyridine

• ChemBase ID: 68634
• Molecular Formular: C6H5BrClN
• Molecular Mass: 206.4676
• Monoisotopic Mass: 204.92938885
• SMILES: c1(c(ccc(n1)C)Br)Cl
• Canonical SMILES: Cc1ccc(c(n1)Cl)Br
• InChI: InChI=1S/C6H5BrClN/c1-4-2-3-5(7)6(8)9-4/h2-3H,1H3
• InChIKey: JVDQYSIJBRTRMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-chloro-6-methylpyridine
• IUPAC Traditional name: 3-bromo-2-chloro-6-methylpyridine
• Synonyms: 3-Bromo-2-chloro-6-picoline; 5-Bromo-6-chloro-2-picoline; 3-Bromo-2-chloro-6-methylpyridine

Database IDs

• CAS Number: 185017-72-5
• MDL Number: MFCD03095218
• PubChem SID: 162034364
• PubChem CID: 2734418

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.479915
• LogD (pH = 7.4): 2.479918
• Log P: 2.479918
• Molar Refractivity: 41.9815 cm^3
• Polarizability: 16.074514 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%