2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propan-1-ol

• ChemBase ID: 99350
• Molecular Formular: C9H3F17O3
• Molecular Mass: 482.0911744
• Monoisotopic Mass: 481.9810737
• SMILES: O(C(C(OC(C(F)(F)F)(CO)F)(F)F)(C(F)(F)F)F)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: OCC(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F
• InChI: InChI=1S/C9H3F17O3/c10-2(1-27,5(14,15)16)28-9(25,26)4(13,7(20,21)22)29-8(23,24)3(11,12)6(17,18)19/h27H,1H2
• InChIKey: URIUSGOUQUQAMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propan-1-ol
• IUPAC Traditional name: 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propan-1-ol
• Synonyms: 1H,1H-Perfluoro(2,5-dimethyl-3,6-dioxanonan-1-ol); 1H,1H-2,5-Bis(trifluoromethyl)-3,6-dioxaperfluorononanol

Database IDs

• CAS Number: 14548-74-4
• MDL Number: MFCD00339457
• PubChem SID: 162085620
• PubChem CID: 2736150

CALCULATED PROPERTIES

• Acid pKa: 12.906801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.9105086
• LogD (pH = 7.4): 5.910507
• Log P: 5.9105086
• Molar Refractivity: 52.01 cm^3
• Polarizability: 20.079926 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 155-156°C

Safety Information

• Storage Warning: Irritant