6-bromo-3-fluoro-2-methylpyridine

• ChemBase ID: 16356
• Molecular Formular: C6H5BrFN
• Molecular Mass: 190.0130032
• Monoisotopic Mass: 188.95893939
• SMILES: c1(c(nc(cc1)Br)C)F
• Canonical SMILES: Brc1ccc(c(n1)C)F
• InChI: InChI=1S/C6H5BrFN/c1-4-5(8)2-3-6(7)9-4/h2-3H,1H3
• InChIKey: BFQONZCQHGIKIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-fluoro-2-methylpyridine
• IUPAC Traditional name: 6-bromo-3-fluoro-2-methylpyridine
• Synonyms: 6-Bromo-3-fluoro-2-picoline; 6-Bromo-3-fluoro-2-methylpyridine; 2-Bromo-5-fluoro-6-methylpyridine

Database IDs

• CAS Number: 374633-38-2
• MDL Number: MFCD03095064
• PubChem SID: 160979663
• PubChem CID: 2783180

CALCULATED PROPERTIES

• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0039186
• LogD (pH = 7.4): 2.00392
• Log P: 2.00392
• Molar Refractivity: 37.174 cm^3
• Polarizability: 13.94039 Å^3

PROPERTIES

Physical Property

• Melting Point: 63-65°C
• Flash Point: 65°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%