2-bromo-5-(1,3-dioxolan-2-yl)pyridine

• ChemBase ID: 801171
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: n1c(ccc(c1)C1OCCO1)Br
• Canonical SMILES: Brc1ccc(cn1)C1OCCO1
• InChI: InChI=1S/C8H8BrNO2/c9-7-2-1-6(5-10-7)8-11-3-4-12-8/h1-2,5,8H,3-4H2
• InChIKey: YBLATTOSKRETAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(1,3-dioxolan-2-yl)pyridine
• IUPAC Traditional name: 2-bromo-5-(1,3-dioxolan-2-yl)pyridine
• Synonyms: 2-BROMO-5-(1,3-DIOXOLAN-2-YL)PYRIDINE

Database IDs

• CAS Number: 220904-17-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7129939
• LogD (pH = 7.4): 1.7130023
• Log P: 1.7130023
• Molar Refractivity: 47.7453 cm^3
• Polarizability: 18.594711 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%