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14167-20-5 molecular structure
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2,4-dioxa-12,15-diaza-3-nickelatricyclo[15.4.0.05,10]henicosa-1(17),5(10),6,8,11,15,18,20-octaene

ChemBase ID: 151507
Molecular Formular: C16H14N2NiO2
Molecular Mass: 324.98796
Monoisotopic Mass: 324.0408706
SMILES and InChIs

SMILES:
c1cc2c(cc1)O[Ni]Oc1c(cccc1)/C=N\CC/N=C\2
Canonical SMILES:
C1C/N=C\c2ccccc2O[Ni]Oc2c(/C=N\1)cccc2
InChI:
InChI=1S/C16H16N2O2.Ni/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;/h1-8,11-12,19-20H,9-10H2;/q;+2/p-2
InChIKey:
DKBSGGSJQXGHBV-UHFFFAOYSA-L

Cite this record

CBID:151507 http://www.chembase.cn/molecule-151507.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dioxa-12,15-diaza-3-nickelatricyclo[15.4.0.05,10]henicosa-1(17),5(10),6,8,11,15,18,20-octaene
IUPAC Traditional name
2,4-dioxa-12,15-diaza-3-nickelatricyclo[15.4.0.05,10]henicosa-1(17),5(10),6,8,11,15,18,20-octaene
Synonyms
Nickel(II) salen
[[α,α′-(Ethylenedinitrilo)di-o-cresolato](2-)]nickel
[[2,2′-[1,2-Ethanediylbis[(nitrilo-κN)methylidyne]]bis[phenolato-κO]](2-)]nickel
N,N′-Bis(salicylidene)ethylenediaminonickel(II)
N,N′-二(亚水杨基)乙烯二氨基镍(II)
CAS Number
14167-20-5
MDL Number
MFCD00012041
PubChem SID
162245660
24856287
PubChem CID
10925401

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
268658 external link Add to cart Please log in.
Data Source Data ID
PubChem 10925401 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6125247  LogD (pH = 7.4) 2.998311 
Log P 3.006  Molar Refractivity 78.7556 cm3
Polarizability 32.501534 Å3 Polar Surface Area 43.18 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
45-20/21/22-36/37/38-42/43 expand Show data source
Safety Statements
53-26-36/37/39-45 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H315-H317-H319-H332-H334-H335-H350 expand Show data source
GHS Precautionary statements
P201-P261-P280-P305 + P351 + P338-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
Purity
98% expand Show data source
Linear Formula
[-CH2N=CHC6H4-2-(O-)]2Ni expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 268658 external link
Packaging
5 g in glass bottle
Application
Catalyst for:
• Covalent functionalization of multiwall carbon nanotubes1
• Reduction reactions2
• Epoxidation reactions3
• Reduction and intramolecular cyclization4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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