2-[2-(carboxydifluoromethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetic acid

• ChemBase ID: 12073
• Molecular Formular: C6H2F8O6
• Molecular Mass: 322.0637056
• Monoisotopic Mass: 321.97236354
• SMILES: C(OC(C(OC(C(=O)O)(F)F)(F)F)(F)F)(C(=O)O)(F)F
• Canonical SMILES: OC(=O)C(OC(C(OC(C(=O)O)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H2F8O6/c7-3(8,1(15)16)19-5(11,12)6(13,14)20-4(9,10)2(17)18/h(H,15,16)(H,17,18)
• InChIKey: PXMYQUXWTLQKLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(carboxydifluoromethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetic acid
• IUPAC Traditional name: [2-(carboxydifluoromethoxy)-1,1,2,2-tetrafluoroethoxy]difluoroacetic acid
• Synonyms: Perfluoro-3,6-dioxaoctane-1,8-dioic acid

Database IDs

• CAS Number: 55621-21-1
• MDL Number: MFCD03094537
• PubChem SID: 160975380
• PubChem CID: 2760318

CALCULATED PROPERTIES

• Acid pKa: 0.32966712
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.9796593
• LogD (pH = 7.4): -4.0235076
• Log P: 3.0348523
• Molar Refractivity: 38.786 cm^3
• Polarizability: 15.044313 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115°C/0.8mm

Safety Information

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

Product Information

• Purity: 98%