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105333-10-6 molecular structure
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palladium(2+) ion (2E)-3-phenylprop-2-en-1-ide cyclopenta-2,4-dien-1-ide

ChemBase ID: 136304
Molecular Formular: C14H14Pd
Molecular Mass: 288.68096
Monoisotopic Mass: 288.01303645
SMILES and InChIs

SMILES:
[CH2-]/C=C/c1ccccc1.C1=CC=C[CH-]1.[Pd+2]
Canonical SMILES:
[CH-]1C=CC=C1.[CH2-]/C=C/c1ccccc1.[Pd+2]
InChI:
InChI=1S/C9H9.C5H5.Pd/c1-2-6-9-7-4-3-5-8-9;1-2-4-5-3-1;/h2-8H,1H2;1-5H;/q2*-1;+2/b6-2+;;
InChIKey:
XGXLXDILAKXROZ-UKBMIWHLSA-N

Cite this record

CBID:136304 http://www.chembase.cn/molecule-136304.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
palladium(2+) ion (2E)-3-phenylprop-2-en-1-ide cyclopenta-2,4-dien-1-ide
IUPAC Traditional name
palladium(2+) ion (2E)-3-phenylprop-2-en-1-ide cyclopentadienide
Synonyms
(η5-2,4-Cyclopentadien-1-yl)[(1,2,3-η)-1-phenyl-2-propenyl]-palladium
(η5-2,4-环戊二烯-1-基)[(1,2,3-η)-1-苯基-2-丙烯基]-钯
CAS Number
105333-10-6
MDL Number
MFCD16621482
PubChem SID
162230574
PubChem CID
71309718

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
721689 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309718 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.37842202  LogD (pH = 7.4) -0.37842202 
Log P 3.096583  Molar Refractivity 40.3256 cm3
Polarizability 15.76294 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
45-47 °C expand Show data source
Flash Point
116.6 °F expand Show data source
47 °C expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
1325 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
nwg expand Show data source
Hazard Class
4.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
11 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H228 expand Show data source
GHS Precautionary statements
P210 expand Show data source
RID/ADR
UN 1325 4.1/PG 3 expand Show data source
Purity
95% expand Show data source
Linear Formula
Pd(η5-C5H5)(η3-1-PhC3H4) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 721689 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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