5-bromo-2-fluoro-4-methylpyridine

• ChemBase ID: 22346
• Molecular Formular: C6H5BrFN
• Molecular Mass: 190.0130032
• Monoisotopic Mass: 188.95893939
• SMILES: c1(cc(c(cn1)Br)C)F
• Canonical SMILES: Fc1ncc(c(c1)C)Br
• InChI: InChI=1S/C6H5BrFN/c1-4-2-6(8)9-3-5(4)7/h2-3H,1H3
• InChIKey: PFODFMZCBQUYNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 864830-16-0
• MDL Number: MFCD09839213
• PubChem SID: 160985653
• PubChem CID: 23157062

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: 13.892493 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%