1,1,2,2-tetrafluoro-1-iodo-2-(trifluoromethoxy)ethane

• ChemBase ID: 98383
• Molecular Formular: C3F7IO
• Molecular Mass: 311.9247924
• Monoisotopic Mass: 311.88821016
• SMILES: O(C(C(I)(F)F)(F)F)C(F)(F)F
• Canonical SMILES: FC(OC(C(I)(F)F)(F)F)(F)F
• InChI: InChI=1S/C3F7IO/c4-1(5,11)2(6,7)12-3(8,9)10
• InChIKey: AWVOEAIUILBLRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2-tetrafluoro-1-iodo-2-(trifluoromethoxy)ethane
• IUPAC Traditional name: 1,1,2,2-tetrafluoro-1-iodo-2-(trifluoromethoxy)ethane
• Synonyms: 2-Iodotetrafluoroethyl trifluoromethyl ether; 2-Iodo-1-(trifluoromethoxy)tetrafluoroethane 97%

Database IDs

• CAS Number: 1561-52-0
• MDL Number: MFCD00155969
• PubChem SID: 162084821
• PubChem CID: 2782537

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9821
• LogD (pH = 7.4): 3.9821
• Log P: 3.9821
• Molar Refractivity: 28.6095 cm^3
• Polarizability: 12.889918 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 43-44°C

Safety Information

• Storage Warning: Harmful/Light Sensitive