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

• ChemBase ID: 12108
• Molecular Formular: C7HF13O5
• Molecular Mass: 412.0590816
• Monoisotopic Mass: 411.96163999
• SMILES: C(OC(C(OC(C(OC(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(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7HF13O5/c8-2(9,1(21)22)23-3(10,11)4(12,13)24-5(14,15)6(16,17)25-7(18,19)20/h(H,21,22)
• InChIKey: GNQWOKPKDHCUSB-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-(trifluoromethoxy)ethoxy]ethoxy}acetic acid
• IUPAC Traditional name: difluoro({1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy})acetic acid
• Synonyms: Perfluoro-3,6,9-trioxadecanoic acid

Database IDs

• CAS Number: 151772-59-7
• MDL Number: MFCD00156025
• PubChem SID: 160975415
• PubChem CID: 2778260

CALCULATED PROPERTIES

• Acid pKa: -0.42819902
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1146984
• LogD (pH = 7.4): 2.1129906
• Log P: 5.6424365
• Molar Refractivity: 40.7669 cm^3
• Polarizability: 17.291597 Å^3
• Polar Surface Area: 64.99 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%