1,1,1,3,3,3-hexafluoro-2-iodo-2-(trifluoromethyl)propane

• ChemBase ID: 9862
• Molecular Formular: C4F9I
• Molecular Mass: 345.9328988
• Monoisotopic Mass: 345.89010198
• SMILES: C(C(C(F)(F)F)(C(F)(F)F)I)(F)(F)F
• Canonical SMILES: IC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C4F9I/c5-2(6,7)1(14,3(8,9)10)4(11,12)13
• InChIKey: WIKBZUXHNPONPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexafluoro-2-iodo-2-(trifluoromethyl)propane
• IUPAC Traditional name: 1,1,1,3,3,3-hexafluoro-2-iodo-2-(trifluoromethyl)propane
• Synonyms: Iodoperfluoro-tert-butane; 1,1,1,3,3,3-Hexafluoro-2-iodo-2-(trifluoromethyl)propane; Perfluoro(2-iodo-2-methylpropane); Perfluoro(tert-butyl) iodide 97%

Database IDs

• CAS Number: 4459-18-1
• MDL Number: MFCD00042339
• PubChem SID: 160973169
• PubChem CID: 138259

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.093056
• LogD (pH = 7.4): 4.093056
• Log P: 4.093056
• Molar Refractivity: 35.553 cm^3
• Polarizability: 13.94391 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58°C; 58-60°C
• Boiling Point: 61°C
• Flash Point: none°C

Safety Information

• Storage Warning: IRRITANT, TOXIC; Very Toxic/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%