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813-44-5 molecular structure
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1,1,1,2,4,5,5,5-octafluoro-2,4-bis(trifluoromethyl)pentan-3-one

ChemBase ID: 9874
Molecular Formular: C7F14O
Molecular Mass: 366.0519448
Monoisotopic Mass: 365.9725597
SMILES and InChIs

SMILES:
O=C(C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F
Canonical SMILES:
O=C(C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F
InChI:
InChI=1S/C7F14O/c8-2(4(10,11)12,5(13,14)15)1(22)3(9,6(16,17)18)7(19,20)21
InChIKey:
GRVMOMUDALILLH-UHFFFAOYSA-N

Cite this record

CBID:9874 http://www.chembase.cn/molecule-9874.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,1,2,4,5,5,5-octafluoro-2,4-bis(trifluoromethyl)pentan-3-one
IUPAC Traditional name
1,1,1,2,4,5,5,5-octafluoro-2,4-bis(trifluoromethyl)pentan-3-one
Synonyms
Bis(perfluoroisopropyl)ketone
Bis(perfluoroisopropyl) ketone
2,4-Bis(trifluoromethyl)octafluoro-3-pentanone
Bis(heptafluoroisopropyl)ketone
Bis(heptafluoroisopropyl)methanone
2,4-Bis(trifluoromethyl)-1,1,1,2,4,5,5,5-Octafluoropentan-3-one
Bis(perfluoroisopropyl)methanone 97%
双(七氟异丙基)酮
CAS Number
813-44-5
EC Number
212-384-9
MDL Number
MFCD00042087
Beilstein Number
1916532
PubChem SID
160973181
PubChem CID
69941

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69941 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.650181  LogD (pH = 7.4) 4.650181 
Log P 4.650181  Molar Refractivity 37.4354 cm3
Polarizability 14.331392 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
72-73°C expand Show data source
72-73°C expand Show data source
Density
1.661 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN2810 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/22-36/37/38 expand Show data source
Safety Statements
23-26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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