3-fluoro-1,5-dioxaspiro[5.5]undec-3-en-2-one

• ChemBase ID: 169112
• Molecular Formular: C9H11FO3
• Molecular Mass: 186.1802432
• Monoisotopic Mass: 186.06922243
• SMILES: C1(=COC2(OC1=O)CCCCC2)F
• Canonical SMILES: FC1=COC2(OC1=O)CCCCC2
• InChI: InChI=1S/C9H11FO3/c10-7-6-12-9(13-8(7)11)4-2-1-3-5-9/h6H,1-5H2
• InChIKey: NIHUXGYTSJGBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-1,5-dioxaspiro[5.5]undec-3-en-2-one
• IUPAC Traditional name: 3-fluoro-1,5-dioxaspiro[5.5]undec-3-en-2-one
• Synonyms: 3-Fluoro-1,5-dioxaspiro[5.5]undec-3-en-2-one

Database IDs

• CAS Number: 134878-53-8
• PubChem SID: 162263244
• PubChem CID: 14944812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0329597
• LogD (pH = 7.4): 2.0329597
• Log P: 2.0329597
• Molar Refractivity: 43.4333 cm^3
• Polarizability: 16.903854 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - F591520

3-Fluoro-1,5-dioxaspiro[5.5]undec-3-en-2-one is used in the preparation of 5-fluoro-1,3-dioxin-4-ones and their intermediates.