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Molecule
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 Mass
- 147.01 g/mol
Identifiers
CAS Registry Number
10035-04-8
SMILES
O.O.[Ca+2].[Cl-].[Cl-]
InChI Key
LLSDKQJKOVVTOJ-UHFFFAOYSA-L
InChI
InChI=1S/Ca.2ClH.2H2O/h;2*1H;2*1H2/q+2;;;;/p-2
Names and Synonyms
- Calcium Chloride, Dihydrate Systematic Name
- Calcium chloride (CaCl2), dihydrate Synonym
- Calcium chloride, dihydrate Synonym
- Calcium dichloride dihydrate Synonym
- Calcium(II) chloride dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.01 g/mol | CAS Common Chemistry |
| 147.014 g/mol | RDKit | |
| 151.04 g/mol | chempirical lib | |
| Density | 1.86 g/cm³ | CAS Common Chemistry |
| 1.86 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | Cl[Ca]Cl.O | CAS Common Chemistry |
| InChI | InChI=1S/Ca.2ClH.2H2O/h;2*1H;2*1H2/q+2;;;;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=LLSDKQJKOVVTOJ-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Calcium chloride, dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.0 Ų | RDKit |
| LogP | -8.022199999999998 | RDKit |
| -8.0222 | RDKit | |
| Molar Refractivity | 12.981599999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 145.921425708 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 147.01 g/mol; density = 1.860 g/mL. Edit any field — others recompute live.
