2-bromo-3-fluoro-4-methylpyridine

• ChemBase ID: 50670
• Molecular Formular: C6H5BrFN
• Molecular Mass: 190.0130032
• Monoisotopic Mass: 188.95893939
• SMILES: c1(c(c(ccn1)C)F)Br
• Canonical SMILES: Cc1ccnc(c1F)Br
• InChI: InChI=1S/C6H5BrFN/c1-4-2-3-9-6(7)5(4)8/h2-3H,1H3
• InChIKey: XEYHVDSBHMACII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 884494-37-5
• MDL Number: MFCD04112499
• PubChem SID: 162055433
• PubChem CID: 40425118

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3859694
• LogD (pH = 7.4): 2.3859713
• Log P: 2.3859713
• Molar Refractivity: 37.6237 cm^3
• Polarizability: 13.945238 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%