3-bromo-2-fluoro-6-methylpyridine

• ChemBase ID: 68034
• Molecular Formular: C6H5BrFN
• Molecular Mass: 190.0130032
• Monoisotopic Mass: 188.95893939
• SMILES: c1(c(ccc(n1)C)Br)F
• Canonical SMILES: Cc1ccc(c(n1)F)Br
• InChI: InChI=1S/C6H5BrFN/c1-4-2-3-5(7)6(8)9-4/h2-3H,1H3
• InChIKey: ZFXJNYKHLITMJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-fluoro-6-methylpyridine
• IUPAC Traditional name: 3-bromo-2-fluoro-6-methylpyridine
• Synonyms: 3-Bromo-2-fluoro-6-picoline

Database IDs

• CAS Number: 375368-78-8
• MDL Number: MFCD03095080
• PubChem SID: 162033766
• PubChem CID: 40418616

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1923287
• LogD (pH = 7.4): 2.1923287
• Log P: 2.1923287
• Molar Refractivity: 37.3465 cm^3
• Polarizability: 13.899367 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%