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

• ChemBase ID: 12112
• Molecular Formular: C8H2F12O7
• Molecular Mass: 438.0781184
• Monoisotopic Mass: 437.96089104
• SMILES: C(OC(C(OC(C(OC(C(=O)O)(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(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H2F12O7/c9-3(10,1(21)22)25-5(13,14)7(17,18)27-8(19,20)6(15,16)26-4(11,12)2(23)24/h(H,21,22)(H,23,24)
• InChIKey: QPFPCCRSQCFOIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(carboxydifluoromethoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy}-2,2-difluoroacetic acid
• IUPAC Traditional name: {2-[2-(carboxydifluoromethoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy}difluoroacetic acid
• Synonyms: Perfluoro-3,6,9-trioxaundecane-1,11-dioic acid

Database IDs

• CAS Number: 55621-18-6
• MDL Number: MFCD03094427
• PubChem SID: 160975419
• PubChem CID: 2778696

CALCULATED PROPERTIES

• Acid pKa: -0.7291822
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.3713217
• LogD (pH = 7.4): -2.3747375
• Log P: 4.684154
• Molar Refractivity: 50.9597 cm^3
• Polarizability: 19.691668 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62°C

Safety Information

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

Product Information

• Purity: 98%