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935838-06-5 molecular structure
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chloro(2,2-dimethylpropyl)palladium; cycloocta-1,5-diene

ChemBase ID: 143160
Molecular Formular: C13H23ClPd
Molecular Mass: 321.19472
Monoisotopic Mass: 320.05231442
SMILES and InChIs

SMILES:
CC(C[Pd]Cl)(C)C.C1C=CCCC=CC1
Canonical SMILES:
C1CC=CCCC=C1.Cl[Pd]CC(C)(C)C
InChI:
InChI=1S/C8H12.C5H11.ClH.Pd/c1-2-4-6-8-7-5-3-1;1-5(2,3)4;;/h1-2,7-8H,3-6H2;1H2,2-4H3;1H;/q;;;+1/p-1
InChIKey:
FEDUFSDIBCZOKJ-UHFFFAOYSA-M

Cite this record

CBID:143160 http://www.chembase.cn/molecule-143160.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
chloro(2,2-dimethylpropyl)palladium; cycloocta-1,5-diene
IUPAC Traditional name
1,5-cyclooctadiene; chloro(2,2-dimethylpropyl)palladium
Synonyms
[Pd(1,5-COD)(neopentyl)(Cl)]
Chloro[(1,2,5,6-η)-1,5-cyclooctadiene](2,2-dimethylpropyl)-palladium
[Pd(1,5-COD)(新戊基)(Cl)]
氯[(1,2,5,6-η)-1,5-环辛二烯](2,2-二甲丙基)-钯
CAS Number
935838-06-5
MDL Number
MFCD16621399
PubChem SID
162237381
PubChem CID
71310887

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
707570 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310887 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.832706  LogD (pH = 7.4) 2.832706 
Log P 2.832706  Molar Refractivity 39.0412 cm3
Polarizability 14.319889 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
105-110 °C 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 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
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C13H23ClPd expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 707570 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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