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Calcium Chloride, Dihydrate
CAS: 10035-04-8 | H4CaCl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10035-04-8
Molecular Formula:
H4CaCl2O2
Molecular Weight:
147.014 g/mol
Names and Synonyms:
Calcium Chloride, Dihydrate
Calcium(II) chloride dihydrate
Calcium chloride (CaCl2), dihydrate
Calcium dichloride dihydrate
Calcium chloride, dihydrate
Identifiers:
SMILES:
O.O.[Ca+2].[Cl-].[Cl-]
InChI:
InChI=1S/Ca.2ClH.2H2O/h;2*1H;2*1H2/q+2;;;;/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 147.01 g/mol | Legacy Database |
| density | 1.86 g/cm³ | Legacy Database |
| cas-canonical-smile | Cl[Ca]Cl.O None | Legacy Database |
| cas-density | 1.86 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/Ca.2ClH.2H2O/h;2*1H;2*1H2/q+2;;;;/p-2 None | Legacy Database |
| cas-inchi-key | InChIKey=LLSDKQJKOVVTOJ-UHFFFAOYSA-L None | Legacy Database |
| cas-name | Calcium chloride, dihydrate None | Legacy Database |
| LogP | -8.022199999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.014 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.921425708 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 12.981599999999998 | RDKit |
