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Molecule
Clodronate
CAS: 10596-23-3 · CH4Cl2O6P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10596-23-3
- Molecular Formula
- CH4Cl2O6P2
- Molecular Mass
- 244.89 g/mol
Identifiers
CAS Registry Number
10596-23-3
SMILES
O=P(O)(O)C(Cl)(Cl)P(=O)(O)O
InChI Key
ACSIXWWBWUQEHA-UHFFFAOYSA-N
InChI
InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)
Names and Synonyms
- Clodronate Common Name
- Phosphonic acid, P,P′-(dichloromethylene)bis- Synonym
- Cl 2MDP Synonym
- DMDP Synonym
- Phosphonic acid, (dichloromethylene)di- Synonym
- Phosphonic acid, (dichloromethylene)bis- Synonym
- P,P′-(Dichloromethylene)bis[phosphonic acid] Synonym
- Methanedichlorodiphosphonic acid Synonym
- Dichloromethylenediphosphonic acid Synonym
- Clodronic acid Synonym
- (Dichloromethylene)bis[phosphonic acid] Synonym
- Clodronate Synonym
- Clodrolip Synonym
- Clodrosome Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.89 g/mol | CAS Common Chemistry |
| 244.891 g/mol | RDKit | |
| 244.885 g/mol | chempirical lib | |
| Canonical SMILES | O=P(O)(O)C(Cl)(Cl)P(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=ACSIXWWBWUQEHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 250 °C | CAS Common Chemistry |
| Name | Clodronate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 115.06 Ų | RDKit |
| LogP | 0.43070000000000036 | RDKit |
| 0.4307 | RDKit | |
| Molar Refractivity | 38.52520000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 243.886016468 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 = 244.89 g/mol. Edit any field — others recompute live.
