5-[(E)-2-bromoethenyl]-2H-1,3-benzodioxole

• ChemBase ID: 804569
• Molecular Formular: C9H7BrO2
• Molecular Mass: 227.05468
• Monoisotopic Mass: 225.96294146
• SMILES: c12OCOc1cc(cc2)/C=C/Br
• Canonical SMILES: Br/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H7BrO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-5H,6H2/b4-3+
• InChIKey: SVXOJPBBVAQCRW-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(E)-2-bromoethenyl]-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-[(E)-2-bromoethenyl]-2H-1,3-benzodioxole
• Synonyms: 5-((E)-2-BROMO-VINYL)-BENZO[1,3]DIOXOLE

Database IDs

• CAS Number: 17207-73-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8150868
• LogD (pH = 7.4): 2.8150868
• Log P: 2.8150868
• Molar Refractivity: 49.1308 cm^3
• Polarizability: 19.061497 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%