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Molecule
Carbonic Acid, Zirconium(4+) Salt
CAS: 36577-48-7 · CH2O3Zr
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 36577-48-7
- Molecular Formula
- CH2O3Zr
- Molecular Mass
- 153.25 g/mol
Identifiers
CAS Registry Number
36577-48-7
SMILES
O=C(O)O.[Zr]
InChI Key
IUFBBBDTDAHZOQ-UHFFFAOYSA-N
InChI
InChI=1S/CH2O3.Zr/c2-1(3)4;/h(H2,2,3,4);
Names and Synonyms
- Carbonic Acid, Zirconium(4+) Salt Systematic Name
- Carbonic acid, zirconium(4+) salt Synonym
- Zirconium carbonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.25 g/mol | CAS Common Chemistry |
| 153.24800000000002 g/mol | RDKit | |
| 153.248 g/mol | RDKit | |
| 157.28 g/mol | chempirical lib | |
| Canonical SMILES | [Zr].O=C(O)O | CAS Common Chemistry |
| InChI | InChI=1S/CH2O3.Zr/c2-1(3)4;/h(H2,2,3,4); | CAS Common Chemistry |
| InChI Key | InChIKey=IUFBBBDTDAHZOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Carbonic acid, zirconium(4+) salt | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 0.21989999999999998 | RDKit |
| 0.2199 | RDKit | |
| Molar Refractivity | 10.6536 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 151.905098324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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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.
External Resources
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MW = 153.25 g/mol. Edit any field — others recompute live.
