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Molecule
Zirconium Carbonate Oxide (Zr3(Co3)O5), Hydrate (1:1)
CAS: 12671-00-0 · CH2O5Zr-2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 12671-00-0
- Molecular Formula
- CH2O5Zr-2
- Molecular Mass
- 185.25 g/mol
Identifiers
CAS Registry Number
12671-00-0
SMILES
O.O=C([O-])[O-].[O].[Zr]
InChI Key
YWBVOWRHAAXQCU-UHFFFAOYSA-L
InChI
InChI=1S/CH2O3.H2O.O.Zr/c2-1(3)4;;;/h(H2,2,3,4);1H2;;/p-2
Names and Synonyms
- Zirconium Carbonate Oxide (Zr3(Co3)O5), Hydrate (1:1) Systematic Name
- Zirconium carbonate oxide (Zr3(CO3)O5), hydrate (1:1) Synonym
- Zirconium, [carbonato(2-)]pentaoxotri-, hydrate Synonym
- Zirconium carbonate oxide (Zr3(CO3)O5), monohydrate Synonym
- Zirconium carbonate oxide hydrate (Zr3O5(CO3).H2O) Synonym
- Zirconium, (carbonato)pentaoxotri-, monohydrate Synonym
- Zirconium carbonate monohydrate Synonym
- Zirconium, [carbonato(2-)]pentaoxotri-, monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.25 g/mol | CAS Common Chemistry |
| 185.246 g/mol | RDKit | |
| 191.294 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | -2 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 183.89602472382 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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MW = 185.25 g/mol. Edit any field — others recompute live.
