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Molecule
3-Phosphonopropionic Acid
CAS: 5962-42-5 · C3H7O5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5962-42-5
- Molecular Formula
- C3H7O5P
- Molecular Mass
- 154.06 g/mol
Identifiers
CAS Registry Number
5962-42-5
SMILES
O=C(O)CCP(=O)(O)O
InChI Key
NLBSQHGCGGFVJW-UHFFFAOYSA-N
InChI
InChI=1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)
Names and Synonyms
- 3-Phosphonopropionic Acid Synonym
- Propanoic acid, 3-phosphono- Synonym
- Propionic acid, 3-phosphono- Synonym
- 3-Phosphonopropanoic acid Synonym
- Phosphonic acid, (2-carboxyethyl)- Synonym
- β-Phosphonopropionic acid Synonym
- 2-Carboxyethane-1-phosphonic acid Synonym
- 2-Carboxyethanephosphonic acid Synonym
- Carboxyethylphosphonic acid Synonym
- 3-Phosphonopropionic acid Synonym
- 1-Carboxyethane-2-phosphonic acid Synonym
- 2-Carboxyethylphosphonic acid Synonym
- 2-CEPA Synonym
- Rhodafac ASI-HW Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.06 g/mol | CAS Common Chemistry |
| 154.05800000000002 g/mol | RDKit | |
| 154.058 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=NLBSQHGCGGFVJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178-180 °C | CAS Common Chemistry |
| Name | 3-Phosphonopropionic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.83 Ų | RDKit |
| LogP | -0.3612 | RDKit |
| Molar Refractivity | 29.163899999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 154.003109954 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 = 154.06 g/mol. Edit any field — others recompute live.
