1,1,1,2,3,3,3-heptafluoro-2-(trifluoromethyl)propane

• ChemBase ID: 98763
• Molecular Formular: C4F10
• Molecular Mass: 238.026832
• Monoisotopic Mass: 237.9840322
• SMILES: FC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C4F10/c5-1(2(6,7)8,3(9,10)11)4(12,13)14
• InChIKey: COQIQRBKEGPRSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,3,3,3-heptafluoro-2-(trifluoromethyl)propane
• IUPAC Traditional name: perflisobutane
• Synonyms: Decafluoroisobutane; 1,1,1,2,3,3,3-Heptafluoro-2-(trifluoromethyl)propane; Perfluoroisobutane 95%

Database IDs

• CAS Number: 354-92-7
• MDL Number: MFCD00236738
• PubChem SID: 162085132
• PubChem CID: 67724

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2213392
• LogD (pH = 7.4): 3.2213392
• Log P: 3.2213392
• Molar Refractivity: 22.4793 cm^3
• Polarizability: 8.626235 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 0°C
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC6088W

Contains up to 5% perfluorobutane. Cylinder - 1/4" NPT connection