2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoic acid

• ChemBase ID: 93833
• Molecular Formular: C9HF17O4
• Molecular Mass: 496.0746944
• Monoisotopic Mass: 495.96033825
• SMILES: O(C(C(F)(F)OC(C(=O)O)(C(F)(F)F)F)(C(F)(F)F)F)C(F)(F)C(F)(F)C(F)(F)F
• Canonical SMILES: OC(=O)C(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/C9HF17O4/c10-2(1(27)28,5(14,15)16)29-9(25,26)4(13,7(20,21)22)30-8(23,24)3(11,12)6(17,18)19/h(H,27,28)
• InChIKey: OIVQVBDAMYDDEM-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]propanoic acid
• IUPAC Traditional name: 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanoic acid
• Synonyms: 2,3,3,3-Tetrafluoro-2-(1,1,2,3,3,3-hexafluoro-2-(perfluoropropoxy)propoxy)propanoic acid; Perfluoro-2,5-dimethyl-3,6-dioxanonanoic acid

Database IDs

• CAS Number: 13252-14-7
• MDL Number: MFCD00236701
• PubChem SID: 162080498
• PubChem CID: 93076

CALCULATED PROPERTIES

• Acid pKa: -7.546328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8535047
• LogD (pH = 7.4): 2.8535047
• Log P: 2.853943
• Molar Refractivity: 51.9525 cm^3
• Polarizability: 20.295628 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%