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

• ChemBase ID: 99719
• Molecular Formular: C4HF9
• Molecular Mass: 220.0363688
• Monoisotopic Mass: 219.99345401
• SMILES: FC(F)(C(C(F)(F)F)C(F)(F)F)F
• Canonical SMILES: FC(C(C(F)(F)F)C(F)(F)F)(F)F
• InChI: InChI=1S/C4HF9/c5-2(6,7)1(3(8,9)10)4(11,12)13/h1H
• InChIKey: IMRLDNHHTCXOOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane
• IUPAC Traditional name: 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane
• Synonyms: Tris(trifluoromethyl)methane; 1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)propane 97%

Database IDs

• CAS Number: 382-24-1
• MDL Number: MFCD00054673
• PubChem SID: 162085975
• PubChem CID: 136226

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.997138
• LogD (pH = 7.4): 2.997138
• Log P: 2.997138
• Molar Refractivity: 22.8767 cm^3
• Polarizability: 8.427046 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 41974°C

Safety Information

• Storage Warning: Toxic

DETAILS

Apollo Scientific Ltd - PC7670D

Cylinder - 1/4" NPT connection