icosafluoro-1,4,7,10,13-pentaoxacyclopentadecane

• ChemBase ID: 6650
• Molecular Formular: C10F20O5
• Molecular Mass: 580.072064
• Monoisotopic Mass: 579.9426375
• SMILES: O1C(C(OC(C(OC(C(OC(C(OC(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC1(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(C(OC(C(OC1(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10F20O5/c11-1(12)2(13,14)32-5(19,20)6(21,22)34-9(27,28)10(29,30)35-8(25,26)7(23,24)33-4(17,18)3(15,16)31-1
• InChIKey: CAKZCCWLOCDNJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: icosafluoro-1,4,7,10,13-pentaoxacyclopentadecane
• IUPAC Traditional name: icosafluoro-1,4,7,10,13-pentaoxacyclopentadecane
• Synonyms: Perfluoro-15-crown-5-ether; Perfluoro-15-crown-5 95%

Database IDs

• CAS Number: 97571-69-2
• MDL Number: MFCD01320747
• PubChem SID: 160969957
• PubChem CID: 2776038

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 8.24651
• LogD (pH = 7.4): 8.24651
• Log P: 8.24651
• Molar Refractivity: 60.8685 cm^3
• Polarizability: 23.31933 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 145°C
• Flash Point: none°C
• Density: >1.3; >1.300

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 99%

DETAILS

Apollo Scientific Ltd - PC3005

Potential 19F NMR imaging agent, particularly effective in brain and spinal diagnostics, USP 4,838,274. Single nmr signal; liquid at room temperature.