3-bromo-2-fluoro-4-methylpyridine

• ChemBase ID: 293809
• Molecular Formular: C6H5BrFN
• Molecular Mass: 190.0130032
• Monoisotopic Mass: 188.95893939
• SMILES: Cc1c(Br)c(F)ncc1
• Canonical SMILES: Cc1ccnc(c1Br)F
• InChI: InChI=1S/C6H5BrFN/c1-4-2-3-9-6(8)5(4)7/h2-3H,1H3
• InChIKey: SXBCGEAJVXDYBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 884495-46-9
• MDL Number: MFCD08277289
• PubChem SID: 180679340
• PubChem CID: 44754878

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: 13.898956 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%