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1522-22-1 molecular structure
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1,1,1,5,5,5-hexafluoropentane-2,4-dione

ChemBase ID: 6563
Molecular Formular: C5H2F6O2
Molecular Mass: 208.0585992
Monoisotopic Mass: 207.99589862
SMILES and InChIs

SMILES:
C(C(=O)CC(=O)C(F)(F)F)(F)(F)F
Canonical SMILES:
O=C(C(F)(F)F)CC(=O)C(F)(F)F
InChI:
InChI=1S/C5H2F6O2/c6-4(7,8)2(12)1-3(13)5(9,10)11/h1H2
InChIKey:
QAMFBRUWYYMMGJ-UHFFFAOYSA-N

Cite this record

CBID:6563 http://www.chembase.cn/molecule-6563.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,1,5,5,5-hexafluoropentane-2,4-dione
IUPAC Traditional name
hexafluoroacetylacetone
Synonyms
1,1,1,5,5,5-Hexafluoro-2,4-pentanedione
1,1,1,5,5,5-Hexafluoroacetylacetone
Hexafluoroacetylacetone
1,1,1,5,5,5-Hexafluoropentane-2,4-dione
1,1,1-Trifluoro-3-(trifluoroacetyl)acetone
2,4-Dioxo-1,1,1,5,5,5-hexafluoropentane
HFAA
3H,3H-Hexafluoropentane-2,4-dione
1,1,1,5,5,5-Hexafluoro-2,4-pentanedione
HEXAFLUOROACETYLACETONE
Hexafluoroacetylacetone
HfacH
1,1,1,5,5,5-Hexafluoro-2,4-pentanedione
1,1,1,5,5,5-hexafluoropentane-2,4-dione
1,1,1,5,5,5-六氟-2,4-戊二酮
1,1,1,5,5,5-六氟乙酰丙酮
六氟乙酰丙酮
1,1,1,5,5,5-六氟代-乙酰丙酮
CAS Number
1522-22-1
EC Number
216-191-0
MDL Number
MFCD00000426
Beilstein Number
1790138
PubChem SID
24874462
160969870
24854157
PubChem CID
24874462
73706
Chemspider ID
21106446
Wikipedia Title
Hexafluoroacetylacetone

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.79265  H Acceptors
H Donor LogD (pH = 5.5) 2.4140334 
LogD (pH = 7.4) 0.98620445  Log P 2.592791 
Molar Refractivity 28.1104 cm3 Polarizability 10.1684065 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
organic solvents expand Show data source
Apperance
colourless liquid expand Show data source
Melting Point
41 - 46°C expand Show data source
Boiling Point
69-71°C expand Show data source
70°C expand Show data source
70-71 °C(lit.) expand Show data source
70-71°C expand Show data source
70–71 °C expand Show data source
Flash Point
32 °C expand Show data source
32°C expand Show data source
32°C(89°F) expand Show data source
89.6 °F expand Show data source
Density
1.47 g/ml expand Show data source
1.47 g/mL expand Show data source
1.47 g/mL at 25 °C(lit.) expand Show data source
1.470 expand Show data source
1.486 expand Show data source
Refractive Index
1.332 expand Show data source
1.3320 expand Show data source
1.3340 expand Show data source
n20/D 1.332(lit.) expand Show data source
n20/D 1.333 expand Show data source
Hydrophobicity(logP)
0.657 expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
Flammable/Corrosive/Toxic/Hygroscopic/Store under Argon expand Show data source
Hygroscopic expand Show data source
IRRITANT, HYGROSCOPIC, FLAMMABLE, CORROSIVE expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
2920 expand Show data source
UN2920 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
10-20/21/22-34 expand Show data source
10-22-34-37 expand Show data source
R:34 expand Show data source
Safety Statements
23-26-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
S:26-27/28-36/37/39-46-64 expand Show data source
EU Hazard Identification Number
10 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
Main Hazard
toxic expand Show data source
GHS Hazard statements
H226-H302-H312-H314-H332 expand Show data source
H301-H335-H314-H318-H226 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2920 8/PG 2 expand Show data source
Purity
≥95.0% (GC) expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
CF3COCH2COCF3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Apollo Scientific Apollo Scientific Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02157354 external link
1 ml = approx. 1.47 g
MP Biomedicals - 05215528 external link
MP Biomedicals Rare Chemical collection
Apollo Scientific Ltd - PC4590 external link
Chelating ligand. See: Russ.Chem.Rev., 50, 180 (1981) for a review of fluorinated beta-diketones.
Sigma Aldrich - 238309 external link
Packaging
5, 25 g in ampule

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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