1,1,1,2,2,3,3-heptafluoro-6-({[(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-yl)oxy]bario}oxy)-7,7-dimethyloct-5-en-4-one

• ChemBase ID: 148610
• Molecular Formular: C20H20BaF14O4
• Molecular Mass: 727.6750448
• Monoisotopic Mass: 728.0190512
• SMILES: CC(/C(=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F)/O[Ba]O/C(=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F)/C(C)(C)C)(C)C
• Canonical SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)/C=C(\C(C)(C)C)/O[Ba]O/C(=C\C(=O)C(C(C(F)(F)F)(F)F)(F)F)/C(C)(C)C
• InChI: InChI=1S/2C10H11F7O2.Ba/c2*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h2*4,18H,1-3H3;/q;;+2/p-2
• InChIKey: NCPWXEUADOWGIO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3-heptafluoro-6-({[(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-yl)oxy]bario}oxy)-7,7-dimethyloct-5-en-4-one
• IUPAC Traditional name: 1,1,1,2,2,3,3-heptafluoro-6-({[(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-yl)oxy]bario}oxy)-7,7-dimethyloct-5-en-4-one
• Synonyms: Ba(FOD)2; Barium bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionate); 二(6,6,7,7,8,8,8-七氟-2,2-二甲基-3,5-辛二酮)钡

Database IDs

• CAS Number: 36885-31-1
• MDL Number: MFCD00070455
• PubChem SID: 162242785; 24872955
• PubChem CID: 71311355

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.819
• LogD (pH = 7.4): 8.819
• Log P: 8.819
• Molar Refractivity: 102.3296 cm^3
• Polarizability: 43.084385 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 92-96 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1564
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/22
• Safety Statements: 28
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 1564 6.1/PG 3

Product Information

• Purity: 99.99% trace metals basis
• Linear Formula: Ba(OCC(CH3)3CHCOCF2CF2CF3)2

DETAILS

Sigma Aldrich - 495174

General description
Atomic number of base material: 56 Barium
Packaging
25 g in glass bottle