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Zirconium Isopropoxide
CAS: 2171-98-4 | C3H8OZr
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2171-98-4
Molecular Formula:
C3H8OZr
Molecular Mass:
151.32 g/mol
Names and Synonyms:
Zirconium Isopropoxide
2-Propanol, zirconium(4+) salt (4:1)
Isopropyl alcohol, zirconium(4+) salt
Zirconium isopropoxide
Tetraisopropoxyzirconium
Tetraisopropyl zirconate
Zirconium tetraisopropoxide
Isopropyl alcohol zirconium salt (4:1)
Zirconium isopropoxide (Zr(OMe2CH)4)
Zirconium isopropylate
2-Propanol zirconium salt
Zirconium(IV) isopropoxide
Tetrakis(isopropoxy)zirconium
Zirconium(4+) isopropoxide
Zirconium, tetrakis(2-propanolato)-, (T-4)-
AKZ 955
Identifiers:
SMILES:
CC(C)O.[Zr]
InChI:
InChI=1S/C3H8O.Zr/c1-3(2)4;/h3-4H,1-2H3;
Key Properties
Boiling Point
160 °C @ Press: 0.1 Torr
CAS Common Chemistry
Density
1.00 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.32 g/mol | CAS Common Chemistry |
| 149.96221927599998 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 160 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | [Zr].OC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H8O.Zr/c1-3(2)4;/h3-4H,1-2H3; | CAS Common Chemistry |
| InChI Key | InChIKey=ZJJWXAUNWSORPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Zirconium isopropoxide | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.3846 | RDKit |
| Molar Refractivity | 17.354800000000004 | RDKit |
