Back to Search
(2-Aminoethyl)Phosphonic Acid
CAS: 2041-14-7 | C2H8NO3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2041-14-7
Molecular Formula:
C2H8NO3P
Molecular Weight:
125.06399999999996 g/mol
Names and Synonyms:
(2-Aminoethyl)Phosphonic Acid
Phosphonic acid, P-(2-aminoethyl)-
Phosphonic acid, (2-aminoethyl)-
P-(2-Aminoethyl)phosphonic acid
Ciliatine
(2-Aminoethyl)phosphonic acid
Phosphonoethylamine
2-Aminoethanephosphonic acid
β-Aminoethylphosphonic acid
NSC 133837
Identifiers:
SMILES:
NCCP(=O)(O)O
InChI:
InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.06399999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.024179746 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 83.55000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.8772000000000002 | RDKit |
| molecular_mass | 125.06 g/mol | Legacy Database |
| cas-canonical-smile | O=P(O)(O)CCN None | Legacy Database |
| cas-inchi | InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=QQVDJLLNRSOCEL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 281-282 °C None | Legacy Database |
| cas-name | (2-Aminoethyl)phosphonic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.965499999999995 | RDKit |
