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Molecule
(2-Aminoethyl)Phosphonic Acid
CAS: 2041-14-7 · C2H8NO3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2041-14-7
- Molecular Formula
- C2H8NO3P
- Molecular Mass
- 125.06 g/mol
Identifiers
CAS Registry Number
2041-14-7
SMILES
NCCP(=O)(O)O
InChI Key
QQVDJLLNRSOCEL-UHFFFAOYSA-N
InChI
InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)
Names and Synonyms
- (2-Aminoethyl)Phosphonic Acid Synonym
- Phosphonic acid, P-(2-aminoethyl)- Synonym
- Phosphonic acid, (2-aminoethyl)- Synonym
- P-(2-Aminoethyl)phosphonic acid Synonym
- Ciliatine Synonym
- (2-Aminoethyl)phosphonic acid Synonym
- Phosphonoethylamine Synonym
- 2-Aminoethanephosphonic acid Synonym
- β-Aminoethylphosphonic acid Synonym
- NSC 133837 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.06 g/mol | CAS Common Chemistry |
| 125.06399999999996 g/mol | RDKit | |
| 125.064 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 |
| 83.55 Ų | RDKit | |
| LogP | -0.8772000000000002 | RDKit |
| -0.8772 | RDKit | |
| Molar Refractivity | 25.965499999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 125.024179746 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 = 125.06 g/mol. Edit any field — others recompute live.
