2-bromo-5-fluoro-4-methylpyridine

• ChemBase ID: 52730
• Molecular Formular: C6H5BrFN
• Molecular Mass: 190.0130032
• Monoisotopic Mass: 188.95893939
• SMILES: c1(cnc(cc1C)Br)F
• Canonical SMILES: Brc1ncc(c(c1)C)F
• InChI: InChI=1S/C6H5BrFN/c1-4-2-6(7)9-3-5(4)8/h2-3H,1H3
• InChIKey: CYXOICAPNITIOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-fluoro-4-methylpyridine
• IUPAC Traditional name: 2-bromo-5-fluoro-4-methylpyridine
• Synonyms: 2-Bromo-5-fluoro-4-methylpyridine

Database IDs

• CAS Number: 885168-20-7
• MDL Number: MFCD08277310
• PubChem SID: 162057493
• PubChem CID: 3857430

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3859699
• LogD (pH = 7.4): 2.3859713
• Log P: 2.3859713
• Molar Refractivity: 37.6237 cm^3
• Polarizability: 13.938779 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%