1-(5-bromopyridin-2-yl)propan-1-one

• ChemBase ID: 813808
• Molecular Formular: C8H8BrNO
• Molecular Mass: 214.05922
• Monoisotopic Mass: 212.97892588
• SMILES: C(=O)(CC)c1ncc(cc1)Br
• Canonical SMILES: CCC(=O)c1ccc(cn1)Br
• InChI: InChI=1S/C8H8BrNO/c1-2-8(11)7-4-3-6(9)5-10-7/h3-5H,2H2,1H3
• InChIKey: RUUTUNOCCNRQGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromopyridin-2-yl)propan-1-one
• IUPAC Traditional name: 1-(5-bromopyridin-2-yl)propan-1-one
• Synonyms: 1-(5-bromopyridin-2-yl)propan-1-one

Database IDs

• CAS Number: 1060812-89-6

CALCULATED PROPERTIES

• Acid pKa: 15.538201
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1683474
• LogD (pH = 7.4): 2.1683595
• Log P: 2.1683598
• Molar Refractivity: 46.1816 cm^3
• Polarizability: 17.865644 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%