3-bromo-2-fluoro-5-methylpyridine

• ChemBase ID: 19124
• Molecular Formular: C6H5BrFN
• Molecular Mass: 190.0130032
• Monoisotopic Mass: 188.95893939
• SMILES: c1(cnc(c(c1)Br)F)C
• Canonical SMILES: Cc1cnc(c(c1)Br)F
• InChI: InChI=1S/C6H5BrFN/c1-4-2-5(7)6(8)9-3-4/h2-3H,1H3
• InChIKey: FWKQBHMQYXTOTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-fluoro-5-methylpyridine
• IUPAC Traditional name: 3-bromo-2-fluoro-5-methylpyridine
• Synonyms: 3-Bromo-2-fluoro-5-picoline; 3-Bromo-2-fluoro-5-picoline; 3-Bromo-2-fluoro-5-methylpyridine

Database IDs

• CAS Number: 17282-01-8
• MDL Number: MFCD03095305
• PubChem SID: 160982431
• PubChem CID: 21816563

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: 13.899038 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%