3-bromo-5-(prop-1-en-2-yl)pyridine

• ChemBase ID: 69299
• Molecular Formular: C8H8BrN
• Molecular Mass: 198.05982
• Monoisotopic Mass: 196.98401126
• SMILES: c1c(cc(cn1)C(=C)C)Br
• Canonical SMILES: CC(=C)c1cc(Br)cnc1
• InChI: InChI=1S/C8H8BrN/c1-6(2)7-3-8(9)5-10-4-7/h3-5H,1H2,2H3
• InChIKey: OOFYCJVNLMTQQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(prop-1-en-2-yl)pyridine
• IUPAC Traditional name: 3-bromo-5-(prop-1-en-2-yl)pyridine
• Synonyms: 3-Bromo-5-(prop-1-en-2-yl)pyridine

Database IDs

• CAS Number: 40472-88-6
• MDL Number: MFCD19689077
• PubChem SID: 162035026
• PubChem CID: 23436808

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5585427
• LogD (pH = 7.4): 2.560399
• Log P: 2.5604227
• Molar Refractivity: 45.4922 cm^3
• Polarizability: 17.531122 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%