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2081-12-1 molecular structure
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tetrakis(tert-butoxy)zirconium

ChemBase ID: 151621
Molecular Formular: C16H36O4Zr
Molecular Mass: 383.67864
Monoisotopic Mass: 382.16606363
SMILES and InChIs

SMILES:
CC(C)(C)O[Zr](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C
Canonical SMILES:
CC(O[Zr](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)(C)C
InChI:
InChI=1S/4C4H9O.Zr/c4*1-4(2,3)5;/h4*1-3H3;/q4*-1;+4
InChIKey:
BGGIUGXMWNKMCP-UHFFFAOYSA-N

Cite this record

CBID:151621 http://www.chembase.cn/molecule-151621.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetrakis(tert-butoxy)zirconium
IUPAC Traditional name
tetrakis(tert-butoxy)zirconium
Synonyms
Tetra-tert-butoxyzirconium
ZTB
Zirconium tert-butanolate
Tetra-tert-butyl zirconate
Zirconium(IV) tert-butoxide
四叔丁氧化锆
叔丁醇锆
CAS Number
2081-12-1
MDL Number
MFCD00075085
Beilstein Number
3681870
PubChem SID
162245772
24879839
PubChem CID
2733711

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2733711 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.102  LogD (pH = 7.4) 4.102 
Log P 4.102  Molar Refractivity 83.41 cm3
Polarizability 37.70756 Å3 Polar Surface Area 36.92 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
Boiling Point
81 °C/3 mmHg(lit.) expand Show data source
Flash Point
183.2 °F expand Show data source
84 °C expand Show data source
Density
0.985 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.424(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
26-36 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
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (gravimetric) expand Show data source
99.999% trace metals basis expand Show data source
Grade
electronic grade expand Show data source
purum expand Show data source
Linear Formula
Zr[OC(CH3)3]4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 560030 external link
Packaging
5, 25 g in ampule
Sigma Aldrich - 96587 external link
Caution
may discolor to a dark color on storage

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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