2-(dichloromethyl)-2-(trifluoromethyl)-1,3-dioxolane

• ChemBase ID: 99048
• Molecular Formular: C5H5Cl2F3O2
• Molecular Mass: 224.9932096
• Monoisotopic Mass: 223.96186942
• SMILES: FC(C1(C(Cl)Cl)OCCO1)(F)F
• Canonical SMILES: ClC(C1(OCCO1)C(F)(F)F)Cl
• InChI: InChI=1S/C5H5Cl2F3O2/c6-3(7)4(5(8,9)10)11-1-2-12-4/h3H,1-2H2
• InChIKey: VLPVPBMLRSRLIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dichloromethyl)-2-(trifluoromethyl)-1,3-dioxolane
• IUPAC Traditional name: 2-(dichloromethyl)-2-(trifluoromethyl)-1,3-dioxolane
• Synonyms: 2-(Dichloromethyl)-2-(trifluoromethyl)-1,3-dioxolane

Database IDs

• PubChem SID: 162105291
• PubChem CID: 45075697

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7545204
• LogD (pH = 7.4): 2.7545204
• Log P: 2.7545204
• Molar Refractivity: 36.7797 cm^3
• Polarizability: 14.34552 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant