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31904-79-7 molecular structure
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chloronickelylium; cyclopenta-2,4-dien-1-ide; triphenylphosphane

ChemBase ID: 145286
Molecular Formular: C23H20ClNiP
Molecular Mass: 421.525061
Monoisotopic Mass: 420.03445785
SMILES and InChIs

SMILES:
c1ccc(cc1)P(c1ccccc1)c1ccccc1.C1=C[CH-]C=C1.Cl[Ni+]
Canonical SMILES:
[CH-]1C=CC=C1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.Cl[Ni+]
InChI:
InChI=1S/C18H15P.C5H5.ClH.Ni/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;;/h1-15H;1-5H;1H;/q;-1;;+2/p-1
InChIKey:
KFLQXCUPVIKCAG-UHFFFAOYSA-M

Cite this record

CBID:145286 http://www.chembase.cn/molecule-145286.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
chloronickelylium; cyclopenta-2,4-dien-1-ide; triphenylphosphane
IUPAC Traditional name
chloronickelylium; cyclopentadienide; triphenylphosphine
Synonyms
Chloro(cyclopentadienyl)(triphenylphosphine)nickel(II)
氯(环戊二烯基)(三苯膦)镍(II)
CAS Number
31904-79-7
MDL Number
MFCD02093655
PubChem SID
24873638

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich 512516 external link Add to cart
Data Source Data ID Price
Sigma Aldrich
512516 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.1066  LogD (pH = 7.4) 5.1066 
Log P 5.1066  Molar Refractivity 81.6229 cm3
Polarizability 32.34495 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
175 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C23H20ClNiP expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 512516 external link
Packaging
1 g in glass bottle
Application
Reactant for synthesis of:
• Nickel alkynyl and allenylidene complexes1
• Organometallic complexes for nonlinear optics2Reactant for insertion of decamethylsilicocene in nickel-choline bonds3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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