tris(2,2,3,3,4,4,5,5-octafluoropentyl) phosphate

• ChemBase ID: 7830
• Molecular Formular: C15H9F24O4P
• Molecular Mass: 740.1649978
• Monoisotopic Mass: 739.98552268
• SMILES: O=P(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(COP(=O)(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C15H9F24O4P/c16-4(17)10(28,29)13(34,35)7(22,23)1-41-44(40,42-2-8(24,25)14(36,37)11(30,31)5(18)19)43-3-9(26,27)15(38,39)12(32,33)6(20)21/h4-6H,1-3H2
• InChIKey: BSOLVVCARHZLMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(2,2,3,3,4,4,5,5-octafluoropentyl) phosphate
• IUPAC Traditional name: tris(2,2,3,3,4,4,5,5-octafluoropentyl) phosphate
• Synonyms: Tris(1H,1H,5H-octafluoropentyl) phosphate 97%; Phosphoric acid tris(1H,1H,5H-octafluoro-N-pentyl)ester

Database IDs

• CAS Number: 355-86-2
• MDL Number: MFCD00054654
• PubChem SID: 160971137
• PubChem CID: 2778037

CALCULATED PROPERTIES

• Acid pKa: 19.312416
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.81857
• LogD (pH = 7.4): 7.81857
• Log P: 7.81857
• Molar Refractivity: 83.792 cm^3
• Polarizability: 34.034695 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 130°C/0.1mm
• Flash Point: >100°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 85%

DETAILS

Apollo Scientific Ltd - PC8751

Mass Spectrometry standard