2-bromo-5-(prop-2-yn-1-yl)pyridine

• ChemBase ID: 814030
• Molecular Formular: C8H6BrN
• Molecular Mass: 196.04394
• Monoisotopic Mass: 194.9683612
• SMILES: n1c(ccc(c1)CC#C)Br
• Canonical SMILES: C#CCc1ccc(nc1)Br
• InChI: InChI=1S/C8H6BrN/c1-2-3-7-4-5-8(9)10-6-7/h1,4-6H,3H2
• InChIKey: PSCPOSWBTTYVBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(prop-2-yn-1-yl)pyridine
• IUPAC Traditional name: 2-bromo-5-(prop-2-yn-1-yl)pyridine
• Synonyms: 2-bromo-5-(prop-2-ynyl)pyridine

Database IDs

• CAS Number: 1196146-26-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3252313
• LogD (pH = 7.4): 2.3252518
• Log P: 2.325252
• Molar Refractivity: 45.0709 cm^3
• Polarizability: 16.690172 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%