methyl 2,2,3,3-tetrafluoro-3-[(heptafluoropropan-2-yl)oxy]propanoate

• ChemBase ID: 98985
• Molecular Formular: C7H3F11O3
• Molecular Mass: 344.0793552
• Monoisotopic Mass: 343.99065438
• SMILES: O(C(C(C(=O)OC)(F)F)(F)F)C(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: COC(=O)C(C(OC(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F
• InChI: InChI=1S/C7H3F11O3/c1-20-2(19)3(8,9)7(17,18)21-4(10,5(11,12)13)6(14,15)16/h1H3
• InChIKey: ZIBMBDGKVCYGHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2,3,3-tetrafluoro-3-[(heptafluoropropan-2-yl)oxy]propanoate
• IUPAC Traditional name: methyl 2,2,3,3-tetrafluoro-3-[(heptafluoropropan-2-yl)oxy]propanoate
• Synonyms: Methyl 3-(heptafluoroisopropoxy)tetrafluoropropionate; Methyl perfluoro-5-methyl-4-oxahexanoate 97+%

Database IDs

• CAS Number: 51502-43-3
• PubChem SID: 162085290
• PubChem CID: 22420417

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.142193
• LogD (pH = 7.4): 4.142193
• Log P: 4.142193
• Molar Refractivity: 39.9063 cm^3
• Polarizability: 15.46247 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant