2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]acetic acid

• ChemBase ID: 12071
• Molecular Formular: C8HF15O4
• Molecular Mass: 446.067188
• Monoisotopic Mass: 445.96353181
• SMILES: C(OC(C(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(=O)O)(F)F
• Canonical SMILES: OC(=O)C(OC(C(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8HF15O4/c9-2(10,1(24)25)26-7(20,21)8(22,23)27-6(18,19)4(13,14)3(11,12)5(15,16)17/h(H,24,25)
• InChIKey: PPSAKBBLKCJDCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]acetic acid
• IUPAC Traditional name: difluoro[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]acetic acid
• Synonyms: Perfluoro-3,6-dioxadecanoic acid

Database IDs

• CAS Number: 137780-69-9
• MDL Number: MFCD03094421
• PubChem SID: 160975378
• PubChem CID: 2778677

CALCULATED PROPERTIES

• Acid pKa: -1.7680174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0794833
• LogD (pH = 7.4): 2.0794055
• Log P: 5.608872
• Molar Refractivity: 47.3373 cm^3
• Polarizability: 18.37578 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: CORROSIVE; Corrosive
• TSCA Listed: false

Product Information

• Purity: 98%