4,5-dichloro-4,5-difluoro-2,2-bis(trifluoromethyl)-1,3-dioxolane

• ChemBase ID: 100390
• Molecular Formular: C5Cl2F8O2
• Molecular Mass: 314.9455256
• Monoisotopic Mass: 313.91476036
• SMILES: O1C(OC(C1(F)Cl)(F)Cl)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(C1(OC(C(O1)(F)Cl)(F)Cl)C(F)(F)F)(F)F
• InChI: InChI=1S/C5Cl2F8O2/c6-2(8)3(7,9)17-1(16-2,4(10,11)12)5(13,14)15
• InChIKey: PQTSJAIWJYMBOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-4,5-difluoro-2,2-bis(trifluoromethyl)-1,3-dioxolane
• IUPAC Traditional name: 4,5-dichloro-4,5-difluoro-2,2-bis(trifluoromethyl)-1,3-dioxolane
• Synonyms: 2,2-Bis(trifluoromethyl)-4,5-dichloro-4,5-difluoro-1,3-dioxolane; 4,5-Dichloroperfluoro(2,2-dimethyl-1,3-dioxolane)

Database IDs

• CAS Number: 60644-92-0
• MDL Number: MFCD01937893
• PubChem SID: 162086299
• PubChem CID: 162919

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4860773
• LogD (pH = 7.4): 4.4860773
• Log P: 4.4860773
• Molar Refractivity: 38.6322 cm^3
• Polarizability: 14.831554 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88-90°C
• Density: 1.587

Safety Information

• Storage Warning: Flammable/Toxic/Irritant/Moisture Sensitive