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Molecule
Copper, [Ethanedioato(2-)-Κo1,Κo2]-, Hydrate (2:1)
CAS: 5893-66-3 · C2H2CuO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5893-66-3
- Molecular Formula
- C2H2CuO5
- Molecular Mass
- 169.58 g/mol
Identifiers
CAS Registry Number
5893-66-3
SMILES
O.O=C([O-])C(=O)[O-].[Cu+2]
InChI Key
OCDUIJZBRQQGHA-UHFFFAOYSA-L
InChI
InChI=1S/C2H2O4.Cu.H2O/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);;1H2/q;+2;/p-2
Names and Synonyms
- Copper, [Ethanedioato(2-)-Κo1,Κo2]-, Hydrate (2:1) Systematic Name
- Copper, [ethanedioato(2-)-κO1,κO2]-, hydrate (2:1) Synonym
- Copper, [ethanedioato(2-)-O,O′]-, hydrate (2:1) Synonym
- Copper oxalate (CuC2O4) hemihydrate Synonym
- Copper(2+) oxalate hemihydrate Synonym
- Cupric oxalate hemihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.58 g/mol | CAS Common Chemistry |
| 169.579 g/mol | RDKit | |
| 172.603 g/mol | chempirical lib | |
| Canonical SMILES | O=C1O[Cu]OC1=O.O | CAS Common Chemistry |
| InChI | InChI=1S/C2H2O4.Cu.H2O/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);;1H2/q;+2;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=OCDUIJZBRQQGHA-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Copper, [ethanedioato(2-)-κO1,κO2]-, hydrate (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 111.75999999999999 Ų | RDKit |
| 111.76 Ų | RDKit | |
| LogP | -4.340999999999999 | RDKit |
| -4.341 | RDKit | |
| Molar Refractivity | 13.627799999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 168.91982066399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 169.58 g/mol. Edit any field — others recompute live.
