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Zirconium Carbonate Oxide (Zr3(Co3)O5), Hydrate (1:1)
CAS: 12671-00-0 | CH2O5Zr-2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
12671-00-0
Molecular Formula:
CH2O5Zr-2
Molecular Mass:
185.25 g/mol
Names and Synonyms:
Zirconium Carbonate Oxide (Zr3(Co3)O5), Hydrate (1:1)
Zirconium carbonate oxide (Zr3(CO3)O5), hydrate (1:1)
Zirconium, [carbonato(2-)]pentaoxotri-, hydrate
Zirconium carbonate oxide (Zr3(CO3)O5), monohydrate
Zirconium carbonate oxide hydrate (Zr3O5(CO3).H2O)
Zirconium, (carbonato)pentaoxotri-, monohydrate
Zirconium carbonate monohydrate
Zirconium, [carbonato(2-)]pentaoxotri-, monohydrate
Identifiers:
SMILES:
O.O=C([O-])[O-].[O].[Zr]
InChI:
InChI=1S/CH2O3.H2O.O.Zr/c2-1(3)4;;;/h(H2,2,3,4);1H2;;/p-2
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 | 185.25 g/mol | CAS Common Chemistry |
| 185.246 g/mol | RDKit | |
| 183.89602472382 g/mol | RDKit | |
| Canonical SMILES | [O].[Zr].O=C([O-])[O-].O | CAS Common Chemistry |
| InChI | InChI=1S/CH2O3.H2O.O.Zr/c2-1(3)4;;;/h(H2,2,3,4);1H2;;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=YWBVOWRHAAXQCU-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Zirconium carbonate oxide (Zr3(CO3)O5), hydrate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 123.19 Ų | RDKit |
| LogP | -3.393 | RDKit |
| Molar Refractivity | 9.696299999999999 | RDKit |
