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1071-76-7 molecular structure
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zirconium(4+) ion tetrakis(butan-1-olate)

ChemBase ID: 295876
Molecular Formular: C16H36O4Zr
Molecular Mass: 383.67864
Monoisotopic Mass: 382.16606363
SMILES and InChIs

SMILES:
CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].[Zr+4]
Canonical SMILES:
[O-]CCCC.[O-]CCCC.[O-]CCCC.[O-]CCCC.[Zr+4]
InChI:
InChI=1S/4C4H9O.Zr/c4*1-2-3-4-5;/h4*2-4H2,1H3;/q4*-1;+4
InChIKey:
BSDOQSMQCZQLDV-UHFFFAOYSA-N

Cite this record

CBID:295876 http://www.chembase.cn/molecule-295876.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
zirconium(4+) ion tetrakis(butan-1-olate)
IUPAC Traditional name
zirconium(4+) ion tetrakis(butan-1-olate)
Synonyms
Zirconium n-butoxide
正丁醇锆
CAS Number
1071-76-7
EC Number
213-995-3
MDL Number
MFCD00048765
Beilstein Number
4132649
PubChem SID
180681407
PubChem CID
160560

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 160560 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.954258  H Acceptors
H Donor LogD (pH = 5.5) 0.80532193 
LogD (pH = 7.4) 0.80532193  Log P 0.80532193 
Molar Refractivity 32.6852 cm3 Polarizability 8.423538 Å3
Polar Surface Area 23.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
38°C(100°F) expand Show data source
Density
1.070 expand Show data source
Refractive Index
1.466 expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
UN1120 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
III expand Show data source
Risk Statements
10-37/38-41-67 expand Show data source
Safety Statements
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS Hazard statements
H318-H315-H226-H335-H336 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
Purity
80% w/w in 1-butanol expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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