6-bromo-1,4-dioxaspiro[4.4]nonane

• ChemBase ID: 64976
• Molecular Formular: C7H11BrO2
• Molecular Mass: 207.06504
• Monoisotopic Mass: 205.99424159
• SMILES: C1OC2(OC1)C(CCC2)Br
• Canonical SMILES: BrC1CCCC21OCCO2
• InChI: InChI=1S/C7H11BrO2/c8-6-2-1-3-7(6)9-4-5-10-7/h6H,1-5H2
• InChIKey: DXVRAPHFXNUTFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,4-dioxaspiro[4.4]nonane
• IUPAC Traditional name: 6-bromo-1,4-dioxaspiro[4.4]nonane
• Synonyms: 6-Bromo-1,4-dioxaspiro[4.4]nonane

Database IDs

• CAS Number: 82235-82-3
• MDL Number: MFCD13151994
• PubChem SID: 162030715
• PubChem CID: 12938387

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9976509
• LogD (pH = 7.4): 1.9976509
• Log P: 1.9976509
• Molar Refractivity: 41.1816 cm^3
• Polarizability: 16.436947 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