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Molecule
Medronic Acid
CAS: 1984-15-2 · CH6O6P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1984-15-2
- Molecular Formula
- CH6O6P2
- Molecular Mass
- 176.00 g/mol
Identifiers
CAS Registry Number
1984-15-2
SMILES
O=P(O)(O)CP(=O)(O)O
InChI Key
MBKDYNNUVRNNRF-UHFFFAOYSA-N
InChI
InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)
Names and Synonyms
- Medronic Acid Common Name
- Phosphonic acid, P,P′-methylenebis- Synonym
- Phosphonic acid, methylenedi- Synonym
- Phosphonic acid, methylenebis- Synonym
- P,P′-Methylenebis[phosphonic acid] Synonym
- Methanediphosphonic acid Synonym
- Methylenediphosphonic acid Synonym
- Methanebisphosphonic acid Synonym
- MDP Synonym
- Medronic acid Synonym
- Methylenebis[phosphonic acid] Synonym
- Methylene-1,1-bisphosphonic acid Synonym
- Medronate Synonym
- Methane-1,1-diphosphonic acid Synonym
- (Phosphonomethyl)phosphonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.00 g/mol | CAS Common Chemistry |
| 176.001 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Medronic_acid | CAS Common Chemistry |
| Canonical SMILES | O=P(O)(O)CP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=MBKDYNNUVRNNRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199.5 °C | CAS Common Chemistry |
| Name | Methylenediphosphonic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | -0.7007000000000001 | RDKit |
| -0.7007 | RDKit | |
| Molar Refractivity | 28.95519999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 175.963961172 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 = 176.00 g/mol. Edit any field — others recompute live.
