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113116-18-0 molecular structure
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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 and InChIs

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

Cite this record

CBID:93564 http://www.chembase.cn/molecule-93564.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
113116-18-0
MDL Number
MFCD00239444
PubChem SID
24867511
162080249
PubChem CID
617328

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 617328 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.0440807  H Acceptors
H Donor LogD (pH = 5.5) 5.383136 
LogD (pH = 7.4) 4.8815327  Log P 5.395362 
Molar Refractivity 46.7824 cm3 Polarizability 17.788034 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
97 °C(lit.) expand Show data source
98°C expand Show data source
Flash Point
136 °F expand Show data source
57°C expand Show data source
58 °C expand Show data source
Density
1.64 g/mL at 25 °C(lit.) expand Show data source
1.7 expand Show data source
Refractive Index
n20/D 1.323(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
UN Number
1993 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
97% expand Show data source
Linear Formula
(CF3CF2CF2CO)2CH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 439487 external link
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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