2,3,5-tribromo-6-methylpyridine

• ChemBase ID: 87585
• Molecular Formular: C6H4Br3N
• Molecular Mass: 329.81466
• Monoisotopic Mass: 326.78938513
• SMILES: n1c(c(cc(c1C)Br)Br)Br
• Canonical SMILES: Brc1cc(Br)c(nc1C)Br
• InChI: InChI=1S/C6H4Br3N/c1-3-4(7)2-5(8)6(9)10-3/h2H,1H3
• InChIKey: KAPFOLXHCWBEEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-tribromo-6-methylpyridine
• IUPAC Traditional name: 2,3,5-tribromo-6-methylpyridine
• Synonyms: 3,5,6-Tribromo-2-picoline; 6-Methyl-2,3,5-tribromopyridine

Database IDs

• CAS Number: 3430-15-7
• MDL Number: MFCD01646071
• PubChem SID: 162074625
• PubChem CID: 548487

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3987234
• LogD (pH = 7.4): 3.3987234
• Log P: 3.3987234
• Molar Refractivity: 52.2032 cm^3
• Polarizability: 20.390774 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-77°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon