7-bromo-1,4-dioxaspiro[4.5]decan-8-one

• ChemBase ID: 815735
• Molecular Formular: C8H11BrO3
• Molecular Mass: 235.07514
• Monoisotopic Mass: 233.98915621
• SMILES: O1CCOC21CC(C(=O)CC2)Br
• Canonical SMILES: O=C1CCC2(CC1Br)OCCO2
• InChI: InChI=1S/C8H11BrO3/c9-6-5-8(2-1-7(6)10)11-3-4-12-8/h6H,1-5H2
• InChIKey: KEYNACNTEZWDJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1,4-dioxaspiro[4.5]decan-8-one
• IUPAC Traditional name: 7-bromo-1,4-dioxaspiro[4.5]decan-8-one
• Synonyms: 7-bromo-1,4-dioxaspiro[4.5]decan-8-one

Database IDs

• CAS Number: 943589-83-1

CALCULATED PROPERTIES

• Acid pKa: 15.335152
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6043888
• LogD (pH = 7.4): 1.6043888
• Log P: 1.6043888
• Molar Refractivity: 46.0975 cm^3
• Polarizability: 18.430672 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%