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Aminomethylphosphonic Acid
CAS: 1066-51-9 | CH6NO3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1066-51-9
Molecular Formula:
CH6NO3P
Molecular Weight:
111.03699999999998 g/mol
Names and Synonyms:
Aminomethylphosphonic Acid
Phosphonic acid, P-(aminomethyl)-
Phosphonic acid, (aminomethyl)-
P-(Aminomethyl)phosphonic acid
Aminomethanephosphonic acid
Phosphaglycine
Nalco 3919
(Aminomethyl)phosphonic acid
AMPA (surfactant)
AMPA
NSC 30076
Identifiers:
SMILES:
NCP(=O)(O)O
InChI:
InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 111.04 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Aminomethylphosphonic_acid None | Legacy Database |
| cas-canonical-smile | O=P(O)(O)CN None | Legacy Database |
| cas-inchi | InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=MGRVRXRGTBOSHW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 310 °C @ Solvent: Ethanol None | Legacy Database |
| cas-name | (Aminomethyl)phosphonic acid None | Legacy Database |
| wikipedia-name | Aminomethylphosphonic acid None | Legacy Database |
| LogP | -0.9197000000000002 | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.098499999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 111.03699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.008529682 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 83.55000000000001 Ų | RDKit |
