6-bromo-1,4-dioxaspiro[4.6]undecane

• ChemBase ID: 64979
• Molecular Formular: C9H15BrO2
• Molecular Mass: 235.1182
• Monoisotopic Mass: 234.02554172
• SMILES: C1C2(C(CCCC1)Br)OCCO2
• Canonical SMILES: BrC1CCCCCC21OCCO2
• InChI: InChI=1S/C9H15BrO2/c10-8-4-2-1-3-5-9(8)11-6-7-12-9/h8H,1-7H2
• InChIKey: CUPUHWFXOULUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,4-dioxaspiro[4.6]undecane
• IUPAC Traditional name: 6-bromo-1,4-dioxaspiro[4.6]undecane
• Synonyms: 6-Bromo-1,4-dioxaspiro[4.6]undecane

Database IDs

• CAS Number: 70562-63-9
• MDL Number: MFCD13151996
• PubChem SID: 162030718
• PubChem CID: 288226

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8867881
• LogD (pH = 7.4): 2.8867881
• Log P: 2.8867881
• Molar Refractivity: 50.3836 cm^3
• Polarizability: 20.035624 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

Product Information

• Purity: 98%