6-bromo-1,4-dioxaspiro[4.5]decane

• ChemBase ID: 64977
• Molecular Formular: C8H13BrO2
• Molecular Mass: 221.09162
• Monoisotopic Mass: 220.00989166
• SMILES: C1COC2(O1)CCCCC2Br
• Canonical SMILES: BrC1CCCCC21OCCO2
• InChI: InChI=1S/C8H13BrO2/c9-7-3-1-2-4-8(7)10-5-6-11-8/h7H,1-6H2
• InChIKey: HIZCXYHMIUSAOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,4-dioxaspiro[4.5]decane
• IUPAC Traditional name: 6-bromo-1,4-dioxaspiro[4.5]decane
• Synonyms: 6-Bromo-1,4-dioxaspiro[4.5]decane

Database IDs

• CAS Number: 1728-15-0
• MDL Number: MFCD00086705
• PubChem SID: 162030716
• PubChem CID: 4417941

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4422195
• LogD (pH = 7.4): 2.4422195
• Log P: 2.4422195
• Molar Refractivity: 45.7826 cm^3
• Polarizability: 18.232878 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false