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Molecule
Disodium Clodronate Tetrahydrate
CAS: 88416-50-6 · CH12Cl2Na2O10P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88416-50-6
- Molecular Formula
- CH12Cl2Na2O10P2
- Molecular Mass
- 362.93 g/mol
Identifiers
CAS Registry Number
88416-50-6
SMILES
O.O.O.O.O=P(O)(O)C(Cl)(Cl)P(=O)(O)O.[Na].[Na]
InChI Key
MBJMCOJMDMARNB-UHFFFAOYSA-N
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
Names and Synonyms
- Disodium Clodronate Tetrahydrate Synonym
- Phosphonic acid, P,P′-(dichloromethylene)bis-, sodium salt, hydrate (1:2:4) Synonym
- Phosphonic acid, (dichloromethylene)bis-, disodium salt, tetrahydrate Synonym
- Disodium clodronate tetrahydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 362.93 g/mol | CAS Common Chemistry |
| 362.9310000000001 g/mol | RDKit | |
| 362.931 g/mol | RDKit | |
| 364.941 g/mol | chempirical lib | |
| 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 |
| 241.06 Ų | RDKit | |
| LogP | -3.6297000000000006 | RDKit |
| -3.6297 | RDKit | |
| Molar Refractivity | 64.48840000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 361.90781376399997 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 = 362.93 g/mol. Edit any field — others recompute live.
