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

• ChemBase ID: 6458
• Molecular Formular: C3F7IO
• Molecular Mass: 311.9247924
• Monoisotopic Mass: 311.88821016
• SMILES: C(OC(C(F)(F)F)(F)I)(F)(F)F
• Canonical SMILES: FC(OC(C(F)(F)F)(I)F)(F)F
• InChI: InChI=1S/C3F7IO/c4-1(5,6)2(7,11)12-3(8,9)10
• InChIKey: AKRCGMWXORUMMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2-tetrafluoro-2-iodo-2-(trifluoromethoxy)ethane
• IUPAC Traditional name: 1,1,1,2-tetrafluoro-2-iodo-2-(trifluoromethoxy)ethane
• Synonyms: 1-Iodo-1-(trifluoromethoxy)tetrafluoroethane; 1-Iodo-1-(trifluoromethoxy)tetrafluoroethane; 1,1,1,2-Tetrafluoro-2-iodo-2-(trifluoromethoxy)ethane; 1-Iodotetrafluoroethyl trifluoromethyl ether; 1-Iodo-1,2,2,2-tetrafluoro-1-(trifluoromethoxy)ethane 97%; 1-碘-1-(三氟甲氧基)四氟乙烷

Database IDs

• CAS Number: 139604-89-0; 69066-98-4
• MDL Number: MFCD00077594
• PubChem SID: 160969765
• PubChem CID: 550245

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0446
• LogD (pH = 7.4): 4.0446
• Log P: 4.0446
• Molar Refractivity: 28.5831 cm^3
• Polarizability: 12.888713 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-44°C
• Boiling Point: 43-44°C
• Flash Point: none°C
• Density: >1.6

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 97%