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Molecule
Calcium Chloride, Hexahydrate
CAS: 7774-34-7 · H12CaCl2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7774-34-7
- Molecular Formula
- H12CaCl2O6
- Molecular Mass
- 219.07 g/mol
Identifiers
CAS Registry Number
7774-34-7
SMILES
O.O.O.O.O.O.[Ca+2].[Cl-].[Cl-]
InChI Key
QHFQAJHNDKBRBO-UHFFFAOYSA-L
InChI
InChI=1S/Ca.2ClH.6H2O/h;2*1H;6*1H2/q+2;;;;;;;;/p-2
Names and Synonyms
- Calcium Chloride, Hexahydrate Synonym
- Calcium chloride (CaCl2), hexahydrate Synonym
- Calcium chloride, hexahydrate Synonym
- Calcium dichloride hexahydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.07 g/mol | CAS Common Chemistry |
| 219.074 g/mol | RDKit | |
| 223.1 g/mol | chempirical lib | |
| Canonical SMILES | Cl[Ca]Cl.O | CAS Common Chemistry |
| InChI | InChI=1S/Ca.2ClH.6H2O/h;2*1H;6*1H2/q+2;;;;;;;;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=QHFQAJHNDKBRBO-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | 299 °C | CAS Common Chemistry |
| Name | Calcium chloride, hexahydrate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 189.0 Ų | RDKit |
| LogP | -11.320999999999996 | RDKit |
| -11.321 | RDKit | |
| Molar Refractivity | 27.436799999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 217.963684444 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 219.07 g/mol. Edit any field — others recompute live.
