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

• ChemBase ID: 12110
• Molecular Formular: C10HF19O5
• Molecular Mass: 562.0816008
• Monoisotopic Mass: 561.95205931
• SMILES: C(OC(C(OC(C(OC(C(C(C(F)(F)F)(F)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(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10HF19O5/c11-2(12,1(30)31)32-7(22,23)8(24,25)34-10(28,29)9(26,27)33-6(20,21)4(15,16)3(13,14)5(17,18)19/h(H,30,31)
• InChIKey: GDQLSTSWOFAQNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]ethoxy}acetic acid
• IUPAC Traditional name: difluoro({1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]ethoxy})acetic acid
• Synonyms: Perfluoro-3,6,9-trioxatridecanoic acid

Database IDs

• CAS Number: 330562-41-9
• MDL Number: MFCD03094135
• PubChem SID: 160975417
• PubChem CID: 2760333

CALCULATED PROPERTIES

• Acid pKa: -0.4281411
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.730436
• LogD (pH = 7.4): 3.7287283
• Log P: 7.258174
• Molar Refractivity: 59.511 cm^3
• Polarizability: 23.039223 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%