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Disodium Clodronate Tetrahydrate
CAS: 88416-50-6 | CH12Cl2Na2O10P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88416-50-6
Molecular Formula:
CH12Cl2Na2O10P2
Molecular Mass:
362.93 g/mol
Names and Synonyms:
Disodium Clodronate Tetrahydrate
Phosphonic acid, P,P′-(dichloromethylene)bis-, sodium salt, hydrate (1:2:4)
Phosphonic acid, (dichloromethylene)bis-, disodium salt, tetrahydrate
Disodium clodronate tetrahydrate
Identifiers:
SMILES:
O.O.O.O.O=P(O)(O)C(Cl)(Cl)P(=O)(O)O.[Na].[Na]
InChI:
InChI=1S/CH4Cl2O6P2.2Na.4H2O/c2-1(3,10(4,5)6)11(7,8)9;;;;;;/h(H2,4,5,6)(H2,7,8,9);;;4*1H2
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 362.93 g/mol | CAS Common Chemistry |
| 362.9310000000001 g/mol | RDKit | |
| 361.90781376399997 g/mol | RDKit | |
| Canonical SMILES | [Na].O=P(O)(O)C(Cl)(Cl)P(=O)(O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/CH4Cl2O6P2.2Na.4H2O/c2-1(3,10(4,5)6)11(7,8)9;;;;;;/h(H2,4,5,6)(H2,7,8,9);;;4*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MBJMCOJMDMARNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Disodium clodronate tetrahydrate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 241.05999999999995 Ų | RDKit |
| LogP | -3.6297000000000006 | RDKit |
| Molar Refractivity | 64.48840000000003 | RDKit |
