4-fluoro-1,3-dioxolan-2-one

• ChemBase ID: 99192
• Molecular Formular: C3H3FO3
• Molecular Mass: 106.0525232
• Monoisotopic Mass: 106.00662218
• SMILES: O1C(COC1=O)F
• Canonical SMILES: FC1COC(=O)O1
• InChI: InChI=1S/C3H3FO3/c4-2-1-6-3(5)7-2/h2H,1H2
• InChIKey: SBLRHMKNNHXPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1,3-dioxolan-2-one
• IUPAC Traditional name: 4-fluoro-1,3-dioxolan-2-one
• Synonyms: 4-Fluoro-2-oxo-1,3-dioxolane; 4-Fluoro-1,3-dioxolan-2-one

Database IDs

• CAS Number: 114435-02-8
• PubChem SID: 162085482
• PubChem CID: 2769656

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.76642144
• LogD (pH = 7.4): 0.76642144
• Log P: 0.76642144
• Molar Refractivity: 16.7164 cm^3
• Polarizability: 7.117248 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 41-42°C/0.5mm
• Flash Point: 102°C
• Refractive Index: 1.4538

Safety Information

• Storage Warning: Irritant