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Molecule
Zirconium Isopropoxide
CAS: 2171-98-4 · C3H8OZr
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2171-98-4
- Molecular Formula
- C3H8OZr
- Molecular Mass
- 151.32 g/mol
Identifiers
CAS Registry Number
2171-98-4
SMILES
CC(C)O.[Zr]
InChI Key
ZJJWXAUNWSORPB-UHFFFAOYSA-N
InChI
InChI=1S/C3H8O.Zr/c1-3(2)4;/h3-4H,1-2H3;
Names and Synonyms
- Zirconium Isopropoxide Synonym
- 2-Propanol, zirconium(4+) salt (4:1) Synonym
- Isopropyl alcohol, zirconium(4+) salt Synonym
- Zirconium isopropoxide Synonym
- Tetraisopropoxyzirconium Synonym
- Tetraisopropyl zirconate Synonym
- Zirconium tetraisopropoxide Synonym
- Isopropyl alcohol zirconium salt (4:1) Synonym
- Zirconium isopropoxide (Zr(OMe2CH)4) Synonym
- Zirconium isopropylate Synonym
- 2-Propanol zirconium salt Synonym
- Zirconium(IV) isopropoxide Synonym
- Tetrakis(isopropoxy)zirconium Synonym
- Zirconium(4+) isopropoxide Synonym
- Zirconium, tetrakis(2-propanolato)-, (T-4)- Synonym
- AKZ 955 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.32 g/mol | CAS Common Chemistry |
| 155.352 g/mol | chempirical lib | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1 g/cm3 | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 149.96221927599998 g/mol | RDKit |
| Boiling Point | 160 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 151.32 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H8OZr.
