4-bromo-2-chloro-3-methylpyridine

• ChemBase ID: 294247
• Molecular Formular: C6H5BrClN
• Molecular Mass: 206.4676
• Monoisotopic Mass: 204.92938885
• SMILES: Cc1c(Br)ccnc1Cl
• Canonical SMILES: Brc1ccnc(c1C)Cl
• InChI: InChI=1S/C6H5BrClN/c1-4-5(7)2-3-9-6(4)8/h2-3H,1H3
• InChIKey: XOHGSWUURFCOIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloro-3-methylpyridine
• IUPAC Traditional name: 4-bromo-2-chloro-3-methylpyridine
• Synonyms: 4-Bromo-2-chloro-3-methylpyridine; 4-BROMO-2-CHLORO-3-PICOLINE

Database IDs

• CAS Number: 128071-86-3
• PubChem SID: 180679778
• PubChem CID: 29919380

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8619637
• LogD (pH = 7.4): 2.8619692
• Log P: 2.8619692
• Molar Refractivity: 42.4312 cm^3
• Polarizability: 16.05715 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%