1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluorononane-4,6-dione

• ChemBase ID: 93564
• Molecular Formular: C9H2F14O2
• Molecular Mass: 408.0886248
• Monoisotopic Mass: 407.98312438
• SMILES: FC(F)(C(=O)CC(=O)C(F)(C(C(F)(F)F)(F)F)F)C(C(F)(F)F)(F)F
• Canonical SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)CC(=O)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H2F14O2/c10-4(11,6(14,15)8(18,19)20)2(24)1-3(25)5(12,13)7(16,17)9(21,22)23/h1H2
• InChIKey: NICYPDXBQUERJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluorononane-4,6-dione
• IUPAC Traditional name: 1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluorononane-4,6-dione
• Synonyms: 5H,5H-Perfluorononane-4,6-dione; 5H,5H-Perdecafluoro-4,6-nonandione; 1,1,1,2,2,3,3,7,7,8,8,9,9,9-Tetradecafluoro-4,6-nonanedione; 5H,5H-过十氟-4,6-壬二酮; 1,1,1,2,2,3,3,7,7,8,8,9,9,9-十四氟-4,6-壬二酮

Database IDs

• CAS Number: 113116-18-0
• MDL Number: MFCD00239444
• PubChem SID: 24867511; 162080249
• PubChem CID: 617328

CALCULATED PROPERTIES

• Acid pKa: 7.0440807
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.383136
• LogD (pH = 7.4): 4.8815327
• Log P: 5.395362
• Molar Refractivity: 46.7824 cm^3
• Polarizability: 17.788034 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 97 °C(lit.); 98°C
• Flash Point: 136 °F; 57°C; 58 °C
• Density: 1.64 g/mL at 25 °C(lit.); 1.7
• Refractive Index: n20/D 1.323(lit.)

Safety Information

• Storage Warning: Irritant
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: (CF3CF2CF2CO)2CH2

DETAILS

Sigma Aldrich - 439487

Application
Used for the synthesis of polyfluorodiketonate transition-metal complexes,1 and for preparing volatile complexes of copper, calcium, strontium, barium, and yttrium for use as chemical vapor deposition (CVD) precursors.2
Packaging
500 mg in glass bottle