methyl 2,2,3,3-tetrafluoro-3-({1,1,1,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propan-2-yl}oxy)propanoate

• ChemBase ID: 99492
• Molecular Formular: C9H3F13O4
• Molecular Mass: 422.0969616
• Monoisotopic Mass: 421.98237544
• SMILES: O(C(F)(F)C(C(F)(F)F)(F)OC(C(C(=O)OC)(F)F)(F)F)C(=C(F)F)F
• Canonical SMILES: COC(=O)C(C(OC(C(OC(=C(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(F)F
• InChI: InChI=1S/C9H3F13O4/c1-24-4(23)5(13,14)8(19,20)26-6(15,7(16,17)18)9(21,22)25-3(12)2(10)11/h1H3
• InChIKey: OVAULROCPRKKJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2,3,3-tetrafluoro-3-({1,1,1,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propan-2-yl}oxy)propanoate
• IUPAC Traditional name: methyl 2,2,3,3-tetrafluoro-3-({1,1,1,2,3,3-hexafluoro-3-[(trifluoroethenyl)oxy]propan-2-yl}oxy)propanoate
• Synonyms: Methyl perfluoro(5-methyl-4,7-dioxanon-8-enoate)

Database IDs

• CAS Number: 63863-43-4
• MDL Number: MFCD08460494
• PubChem SID: 162085757
• PubChem CID: 94610

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.195906
• LogD (pH = 7.4): 5.195906
• Log P: 5.195906
• Molar Refractivity: 71.1018 cm^3
• Polarizability: 19.564598 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 151°C
• Density: 1.592

Safety Information

• Storage Warning: Corrosive