1,1,1,2,2-pentafluoro-3-(trifluoromethoxy)propane

• ChemBase ID: 6769
• Molecular Formular: C4H2F8O
• Molecular Mass: 218.0453056
• Monoisotopic Mass: 217.99779044
• SMILES: C(C(COC(F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: FC(OCC(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C4H2F8O/c5-2(6,3(7,8)9)1-13-4(10,11)12/h1H2
• InChIKey: YTUYYFGAIBTTIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2-pentafluoro-3-(trifluoromethoxy)propane
• IUPAC Traditional name: 1,1,1,2,2-pentafluoro-3-(trifluoromethoxy)propane
• Synonyms: 2,2,3,3,3-Pentafluoropropyl trifluoromethyl ether; 2,2,3,3,3-Pentafluoropropyl trifluoromethyl ether 97%

Database IDs

• CAS Number: 171182-94-8
• MDL Number: MFCD02093311
• PubChem SID: 160970076
• PubChem CID: 2776020

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3690712
• LogD (pH = 7.4): 3.3690712
• Log P: 3.3690712
• Molar Refractivity: 19.7377 cm^3
• Polarizability: 9.065809 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 26°C; 26.21°C
• Density: 1.462

Safety Information

• Storage Warning: GAS; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%