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(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 Mass:
125.06 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)
Key Properties
Melting Point
281-282 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.06 g/mol | CAS Common Chemistry |
| 125.06399999999996 g/mol | RDKit | |
| 125.024179746 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=QQVDJLLNRSOCEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 281-282 °C | CAS Common Chemistry |
| Name | (2-Aminoethyl)phosphonic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.55000000000001 Ų | RDKit |
| LogP | -0.8772000000000002 | RDKit |
| Molar Refractivity | 25.965499999999995 | RDKit |
