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314075-40-6 molecular structure
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ChemBase ID: 138355
Molecular Formular: C22H6CaF36O6
Molecular Mass: 1090.2999552
Monoisotopic Mass: 1089.92154481
SMILES and InChIs

SMILES:
C(=C(\O[Ca]O/C(=C\C(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)/C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)/C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)\C(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.O.O
Canonical SMILES:
O=C(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)/C=C(/C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)\O[Ca]O/C(=C\C(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)/C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.O.O
InChI:
InChI=1S/2C11H2F18O2.Ca.2H2O/c2*12-6(13,14)4(7(15,16)17,8(18,19)20)2(30)1-3(31)5(9(21,22)23,10(24,25)26)11(27,28)29;;;/h2*1,30H;;2*1H2/q;;+2;;/p-2
InChIKey:
MHCAUEWKTYTLLS-UHFFFAOYSA-L

Cite this record

CBID:138355 http://www.chembase.cn/molecule-138355.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
Synonyms
Calcium hexafluoroacetylacetonate dihydrate
六氟乙酰丙酮钙 二水合物
CAS Number
314075-40-6
MDL Number
MFCD00151016
PubChem SID
162232611
PubChem CID
71310134

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
362972 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310134 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 11.657  LogD (pH = 7.4) 11.657 
Log P 11.657  Molar Refractivity 120.232 cm3
Polarizability 45.813396 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 22  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
134-140 °C (dec.)(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-27-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Impurities
≤2% methanol expand Show data source
Empirical Formula (Hill Notation)
C10H2CaF12O4 · 2H2O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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