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3264-82-2 molecular structure
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(3Z)-4-[({[(2Z)-4-oxopent-2-en-2-yl]oxy}nickelio)oxy]pent-3-en-2-one

ChemBase ID: 303070
Molecular Formular: C10H14NiO4
Molecular Mass: 256.90916
Monoisotopic Mass: 256.02455183
SMILES and InChIs

SMILES:
C/C(=C/C(=O)C)/O[Ni]O/C(=C\C(=O)C)/C
Canonical SMILES:
C/C(=C/C(=O)C)/O[Ni]O/C(=C\C(=O)C)/C
InChI:
InChI=1S/2C5H8O2.Ni/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2/b2*4-3-;
InChIKey:
BMGNSKKZFQMGDH-FDGPNNRMSA-L

Cite this record

CBID:303070 http://www.chembase.cn/molecule-303070.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3Z)-4-[({[(2Z)-4-oxopent-2-en-2-yl]oxy}nickelio)oxy]pent-3-en-2-one
IUPAC Traditional name
(3Z)-4-[({[(2Z)-4-oxopent-2-en-2-yl]oxy}nickelio)oxy]pent-3-en-2-one
Synonyms
Bis(acetylacetonato)nickel(II)
Nickel(II) acetylacetonate
Nickel(II) 2,4-pentanedionate
乙酰丙酮镍(II)
CAS Number
3264-82-2
EC Number
221-875-7
MDL Number
MFCD00000024
Beilstein Number
4157970
Merck Index
146500

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.13614  H Acceptors
H Donor LogD (pH = 5.5) -0.0454 
LogD (pH = 7.4) -0.0454  Log P -0.0454 
Molar Refractivity 54.8498 cm3 Polarizability 23.47894 Å3
Polar Surface Area 52.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Soluble in water, alcohol, toluene expand Show data source
Apperance
Powder expand Show data source
Melting Point
ca 230°C dec. expand Show data source
Storage Warning
Hygroscopic expand Show data source
RTECS
SA2100000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Risk Statements
49-22-43 expand Show data source
Safety Statements
53-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Hazard statements
H350-H302-H317 expand Show data source
GHS Precautionary statements
P201-P308+P313 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Catalyst for a variety of coupling reactions, e.g.: Coupling of Grignard reagents to give biaryls: J. Org. Chem., 41, 2252 (1976). Coupling of Grignards with silyl enol ethers of both aldehydes and ketones, to give alkenes. In contrast to Dichlorobis(triphenylphosphine)nickel(II), 13930, this reagent gives the thermodynamically more stable alkene: Tetrahedron Lett., 3915 (1980). Cross-coupling of alkyl iodides with dialkylzinc reagents tolerates a variety of functionalities: Angew. Chem. Int. Ed., 34, 2723 (1995).
  • • Aryl phosphates couple with Grignards (aryl tosylates do not couple under these conditions), affording high yields of biaryls: Tetrahedron Lett., 22, 4449 (1981). Cross-coupling of aryl chlorides with arylzincs also yields biaryls: Tetrahedron Lett., 39, 6441, 7275 (1998).
  • • For use in the condensation of active methylene compounds with lactims, see Isopropylidene malonate, A15603.
  • • Catalyst for the conjugate addition of 1,3-dicarbonyl compounds to various Michael acceptors: J. Org. Chem., 45, 1246 (1980).
  • • For a brief feature on uses of the reagent in synthesis, see: Synlett, 1042 (2005).
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PATENTS

PATENTS

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INTERNET

INTERNET

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