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

• ChemBase ID: 12033
• Molecular Formular: C5HF9O4
• Molecular Mass: 296.0446688
• Monoisotopic Mass: 295.97311249
• SMILES: OC(=O)C(OC(C(OC(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OC(=O)C(OC(C(OC(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C5HF9O4/c6-2(7,1(15)16)17-3(8,9)4(10,11)18-5(12,13)14/h(H,15,16)
• InChIKey: PPWRLPJIHGWGFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]acetic acid
• IUPAC Traditional name: difluoro[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]acetic acid
• Synonyms: Nonafluoro-3,6-dioxaheptanoic acid; Nonafluoro-3,6-dioxaheptanoic acid; Difluoro[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]acetic acid; Perfluoro-3,6-dioxaheptanoic acid

Database IDs

• CAS Number: 151772-58-6
• MDL Number: MFCD03095398
• PubChem SID: 160975340
• PubChem CID: 2782393

CALCULATED PROPERTIES

• Acid pKa: -0.07527098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46755606
• LogD (pH = 7.4): 0.46371618
• Log P: 3.9931345
• Molar Refractivity: 28.5932 cm^3
• Polarizability: 12.63004 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145-146°C

Safety Information

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

Product Information

• Purity: 98%