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14874-82-9 molecular structure
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4-(rhodiooxy)pent-3-en-2-one; bis(methanidylidyneoxidanium)

ChemBase ID: 140596
Molecular Formular: C7H7O4Rh
Molecular Mass: 258.03358
Monoisotopic Mass: 257.9399377
SMILES and InChIs

SMILES:
C/C(=C\C(=O)C)/O[Rh].[C-]#[O+].[C-]#[O+]
Canonical SMILES:
[Rh]O/C(=C/C(=O)C)/C.[O+]#[C-].[O+]#[C-]
InChI:
InChI=1S/C5H8O2.2CO.Rh/c1-4(6)3-5(2)7;2*1-2;/h3,6H,1-2H3;;;/q;;;+1/p-1
InChIKey:
BZCAWKOPWNIDOC-UHFFFAOYSA-M

Cite this record

CBID:140596 http://www.chembase.cn/molecule-140596.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(rhodiooxy)pent-3-en-2-one; bis(methanidylidyneoxidanium)
IUPAC Traditional name
4-(rhodiooxy)pent-3-en-2-one; bis(carbon monoxide)
Synonyms
Dicarbonyl-acetylacetonato-rhodium(I)
Rh(CO)2acac
Dicarbonyl-acetylacetonato-rhodium(I)
Dicarbonylrhodium(I) 2,4-pentanedionate
Rhodium(I) dicarbonyl acetylacetonate
(Acetylacetonato)dicarbonylrhodium(I)
二羰基乙酰丙酮铑 (I)
乙酰丙酮二羰基铑(I)
二羰基乙酰丙酮化铑(I)
二羰基乙酰丙酮铑(I)
二羰基乙酰丙酮铑(I)
CAS Number
14874-82-9
EC Number
238-947-9
MDL Number
MFCD00009884
PubChem SID
162234839
24857317
24861729
PubChem CID
10879749

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10879749 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.455778  H Acceptors
H Donor LogD (pH = 5.5) 0.3523 
LogD (pH = 7.4) 0.3523  Log P 0.3523 
Molar Refractivity 27.4249 cm3 Polarizability 14.746328 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
solid expand Show data source
Melting Point
~150 °C expand Show data source
154-156 °C(lit.) expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
25-36/37/38-43-44 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H317-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Supplemental Hazard Statements
Risk of explosion if heated under confinement. expand Show data source
Purity
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
Rh(CO)2(C5H7O2) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 683183 external link
Packaging
2 g in glass bottle
500 mg in glass bottle
Legal Information
Product of Umicore
Application
Umicore Precatalysts for Asymmetric and Cross-Coupling CatalysisCatalyst for various carbonylation reactions, silylcarbocyclizations,conjugate additions to enones, carbamoylstannation,and reduction of aromatic nitro compounds
Sigma Aldrich - 288101 external link
Application
Employed in in situ formation of a fluorous-soluble hydroformylation catalyst of interest in molecular engineering.1
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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