4-bromo-2-fluoro-3-methylpyridine

• ChemBase ID: 294276
• Molecular Formular: C6H5BrFN
• Molecular Mass: 190.0130032
• Monoisotopic Mass: 188.95893939
• SMILES: Cc1c(Br)ccnc1F
• Canonical SMILES: Brc1ccnc(c1C)F
• InChI: InChI=1S/C6H5BrFN/c1-4-5(7)2-3-9-6(4)8/h2-3H,1H3
• InChIKey: YRLGBXZZABNBNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluoro-3-methylpyridine
• IUPAC Traditional name: 4-bromo-2-fluoro-3-methylpyridine
• Synonyms: 4-Bromo-2-fluoro-3-methylpyridine

Database IDs

• CAS Number: 128071-79-4
• PubChem SID: 180679807
• PubChem CID: 22888280

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.57438
• LogD (pH = 7.4): 2.57438
• Log P: 2.57438
• Molar Refractivity: 37.7962 cm^3
• Polarizability: 13.891327 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%