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Molecule
Calcium Nitrate Tetrahydrate
CAS: 13477-34-4 · H5CaNO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13477-34-4
- Molecular Formula
- H5CaNO5
- Molecular Mass
- 139.12 g/mol
Identifiers
CAS Registry Number
13477-34-4
SMILES
O.O.O=[N+]([O-])O.[Ca]
InChI Key
YVQJVWVQLPSPHU-UHFFFAOYSA-N
InChI
InChI=1S/Ca.HNO3.2H2O/c;2-1(3)4;;/h;(H,2,3,4);2*1H2
Names and Synonyms
- Calcium Nitrate Tetrahydrate Synonym
- Nitric acid, calcium salt, tetrahydrate Synonym
- Calcium nitrate tetrahydrate Synonym
- Calcium dinitrate tetrahydrate Synonym
- Nitric acid calcium salt (2:1) tetrahydrate Synonym
- Calcium nitrate (Ca(NO3)2) tetrahydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.12 g/mol | CAS Common Chemistry |
| 141.136 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=N(=O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/Ca.HNO3.2H2O/c;2-1(3)4;;/h;(H,2,3,4);2*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YVQJVWVQLPSPHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcium nitrate tetrahydrate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 126.37 Ų | RDKit |
| LogP | -2.3779000000000003 | RDKit |
| -2.3779 | RDKit | |
| Molar Refractivity | 21.7625 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 138.97936324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 |
|---|
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 = 139.12 g/mol. Edit any field — others recompute live.
