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356-30-9 molecular structure
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5,5,6,6,7,7,7-heptafluoroheptane-2,4-dione

ChemBase ID: 6487
Molecular Formular: C7H5F7O2
Molecular Mass: 254.1022224
Monoisotopic Mass: 254.01777694
SMILES and InChIs

SMILES:
O=C(CC(=O)C)C(C(C(F)(F)F)(F)F)(F)F
Canonical SMILES:
O=C(C(C(C(F)(F)F)(F)F)(F)F)CC(=O)C
InChI:
InChI=1S/C7H5F7O2/c1-3(15)2-4(16)5(8,9)6(10,11)7(12,13)14/h2H2,1H3
InChIKey:
QHBCZMRCKGKVSR-UHFFFAOYSA-N

Cite this record

CBID:6487 http://www.chembase.cn/molecule-6487.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,5,6,6,7,7,7-heptafluoroheptane-2,4-dione
IUPAC Traditional name
5,5,6,6,7,7,7-heptafluoroheptane-2,4-dione
Synonyms
1,1,1,2,2,3,3-Heptafluoro-4,6-heptanedione
1,1,1,2,2,3,3-Heptafluoroheptane-4,6-dione
CAS Number
356-30-9
MDL Number
MFCD00511282
PubChem SID
160969794
PubChem CID
2774908

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2774908 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.5467892  H Acceptors
H Donor LogD (pH = 5.5) -0.25415942 
LogD (pH = 7.4) -0.32143348  Log P 2.8617477 
Molar Refractivity 36.4362 cm3 Polarizability 13.573532 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)
Boiling Point
56-57°C/38mm expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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