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

• ChemBase ID: 12017
• Molecular Formular: C6H3F9O4
• Molecular Mass: 310.0712488
• Monoisotopic Mass: 309.98876256
• SMILES: O=C(OC)C(OC(C(OC(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: COC(=O)C(OC(C(OC(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H3F9O4/c1-17-2(16)3(7,8)18-4(9,10)5(11,12)19-6(13,14)15/h1H3
• InChIKey: NDRNDAZKCQFBST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]acetate
• IUPAC Traditional name: methyl 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]acetate
• Synonyms: Methyl perfluoro-3,6-dioxaheptanoate

Database IDs

• CAS Number: 39187-41-2
• MDL Number: MFCD03094140
• PubChem SID: 160975324
• PubChem CID: 2769357

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1390285
• LogD (pH = 7.4): 4.1390285
• Log P: 4.1390285
• Molar Refractivity: 33.3623 cm^3
• Polarizability: 14.391328 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%