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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 Weight:
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;
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.32 g/mol | Legacy Database |
| density | 1.00 g/cm³ | Legacy Database | |
| cas-boiling-point | 160 °C @ Press: 0.1 Torr | Legacy Database | |
| cas-canonical-smile | [Zr].OC(C)C | Legacy Database | |
| cas-density | 1 g/cm3 | Legacy Database | |
| cas-inchi | InChI=1S/C3H8O.Zr/c1-3(2)4;/h3-4H,1-2H3; | Legacy Database | |
| cas-inchi-key | InChIKey=ZJJWXAUNWSORPB-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Zirconium isopropoxide | Legacy Database | |
| LogP | 0.3846 | RDKit | |
| Molecular | Molecular Weight | 151.32 g/mol | RDKit |
| Exact | Exact Molecular Weight | 149.96221927599998 g/mol | RDKit |
| Heavy | Heavy Atom Count | 5 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 20.23 Ų | RDKit |
| Molar | Molar Refractivity | 17.354800000000004 | RDKit |
