Home > Compound List > Compound details
12001-85-3 molecular structure
click picture or here to close

zinc(2+) ion bis(naphthalene-2-carboxylate)

ChemBase ID: 111599
Molecular Formular: C22H14O4Zn
Molecular Mass: 407.72416
Monoisotopic Mass: 406.01835093
SMILES and InChIs

SMILES:
[Zn+2].[O-]C(=O)c1ccc2ccccc2c1.[O-]C(=O)c1ccc2ccccc2c1
Canonical SMILES:
[O-]C(=O)c1ccc2c(c1)cccc2.[O-]C(=O)c1ccc2c(c1)cccc2.[Zn+2]
InChI:
InChI=1S/2C11H8O2.Zn/c2*12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;/h2*1-7H,(H,12,13);/q;;+2/p-2
InChIKey:
DPQXAUXLLDWUMQ-UHFFFAOYSA-L

Cite this record

CBID:111599 http://www.chembase.cn/molecule-111599.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
zinc(2+) ion bis(naphthalene-2-carboxylate)
IUPAC Traditional name
zinc, ion (zn2+) bis(2-naphthoate)
zinc(2+) ion bis(2-naphthoate)
Synonyms
ZINC NAPHTHENATE
Zinc naphthenate
环烷酸锌
CAS Number
12001-85-3
MDL Number
MFCD00147699
PubChem SID
162090798
PubChem CID
13879901

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13879901 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9893572  H Acceptors
H Donor LogD (pH = 5.5) 1.1006031 
LogD (pH = 7.4) -0.5448371  Log P 2.6203055 
Molar Refractivity 60.6015 cm3 Polarizability 20.10069 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Liquid expand Show data source
Flash Point
>37.8°C (100°F) expand Show data source
Density
0.950 g/ml expand Show data source
1.01 expand Show data source
RTECS
QK9275000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
UN1993 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
3 expand Show data source
Packing Group
III expand Show data source
Risk Statements
45-10-36/37/38-65 expand Show data source
R:15-17 expand Show data source
Safety Statements
53-20-26-36/37/39-43-45-60 expand Show data source
S:7/8 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Hazard statements
H350-H304-H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
Purity
(10% Zn) expand Show data source
Concentration
≈67% in mineral spirits expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle