2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propan-1-ol

• ChemBase ID: 98839
• Molecular Formular: C6H3F11O2
• Molecular Mass: 316.0692552
• Monoisotopic Mass: 315.99573976
• SMILES: O(C(C(F)(F)C(F)(F)F)(F)F)C(CO)(C(F)(F)F)F
• Canonical SMILES: OCC(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C6H3F11O2/c7-2(1-18,4(10,11)12)19-6(16,17)3(8,9)5(13,14)15/h18H,1H2
• InChIKey: MSOLHCPBFWYOSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propan-1-ol
• IUPAC Traditional name: 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propan-1-ol
• Synonyms: 1H,1H-Perfluoro(2-methyl-3-oxahexan-1-ol); 2-(Heptafluoropropxy)-2,3,3,3-tetrafluoropropan-1-ol 97%

Database IDs

• CAS Number: 26537-88-2
• MDL Number: MFCD00236069
• PubChem SID: 162085193
• PubChem CID: 2774936

CALCULATED PROPERTIES

• Acid pKa: 12.906792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5238352
• LogD (pH = 7.4): 3.5238338
• Log P: 3.5238352
• Molar Refractivity: 35.1947 cm^3
• Polarizability: 13.501375 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115°C

Safety Information

• Storage Warning: Irritant