methyl 2,2-difluoro-2-{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy}acetate

• ChemBase ID: 12018
• Molecular Formular: C8H3F13O5
• Molecular Mass: 426.0856616
• Monoisotopic Mass: 425.97729006
• SMILES: O=C(OC)C(OC(C(OC(C(OC(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: COC(=O)C(OC(C(OC(C(OC(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H3F13O5/c1-23-2(22)3(9,10)24-4(11,12)5(13,14)25-6(15,16)7(17,18)26-8(19,20)21/h1H3
• InChIKey: USFGKFMVGHXGNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2-difluoro-2-{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy}acetate
• IUPAC Traditional name: methyl 2,2-difluoro-2-{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy}acetate
• Synonyms: Methyl perfluoro-3,6,9-trioxadecanoate; Methyl perfluoro-3,6,9-trioxadecanoate 98%

Database IDs

• CAS Number: 169289-58-1
• MDL Number: MFCD00368199
• PubChem SID: 160975325
• PubChem CID: 2769358

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.7883306
• LogD (pH = 7.4): 5.7883306
• Log P: 5.7883306
• Molar Refractivity: 45.536 cm^3
• Polarizability: 19.040245 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 150°C

Safety Information

• Storage Warning: Flammable; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%