2-(trifluoromethyl)-1,3-dioxolane

• ChemBase ID: 12164
• Molecular Formular: C4H5F3O2
• Molecular Mass: 142.0765096
• Monoisotopic Mass: 142.02416406
• SMILES: O1C(OCC1)C(F)(F)F
• Canonical SMILES: FC(C1OCCO1)(F)F
• InChI: InChI=1S/C4H5F3O2/c5-4(6,7)3-8-1-2-9-3/h3H,1-2H2
• InChIKey: SKIIHLUNHCIQAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-1,3-dioxolane
• IUPAC Traditional name: 2-(trifluoromethyl)-1,3-dioxolane
• Synonyms: 2-(Trifluoromethyl)dioxolane; 2-(Trifluoromethyl)dioxolane 97%

Database IDs

• CAS Number: 2344-09-4
• MDL Number: MFCD04038366
• PubChem SID: 160975471
• PubChem CID: 3642049

CALCULATED PROPERTIES

• Acid pKa: 19.583794
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1870233
• LogD (pH = 7.4): 1.1870233
• Log P: 1.1870233
• Molar Refractivity: 22.2747 cm^3
• Polarizability: 8.649939 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 89.5°C; 90°C
• Density: 1.46

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• TSCA Listed: false

Product Information

• Purity: 97%