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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 Weight:
154.05800000000002 g/mol
Names and Synonyms:
3-Phosphonopropionic Acid
Propanoic acid, 3-phosphono-
Propionic acid, 3-phosphono-
3-Phosphonopropanoic acid
Phosphonic acid, (2-carboxyethyl)-
β-Phosphonopropionic acid
2-Carboxyethane-1-phosphonic acid
2-Carboxyethanephosphonic acid
Carboxyethylphosphonic acid
3-Phosphonopropionic acid
1-Carboxyethane-2-phosphonic acid
2-Carboxyethylphosphonic acid
2-CEPA
Rhodafac ASI-HW
Identifiers:
SMILES:
O=C(O)CCP(=O)(O)O
InChI:
InChI=1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.06 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)CCP(=O)(O)O | Legacy Database | |
| cas-inchi | InChI=1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8) | Legacy Database | |
| cas-inchi-key | InChIKey=NLBSQHGCGGFVJW-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 178-180 °C | Legacy Database | |
| cas-name | 3-Phosphonopropionic acid | Legacy Database | |
| LogP | -0.3612 | RDKit | |
| Molecular | Molecular Weight | 154.05800000000002 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.003109954 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 94.83 Ų | RDKit |
| Molar | Molar Refractivity | 29.163899999999988 | RDKit |
