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Molecule
Aminomethylphosphonic Acid
CAS: 1066-51-9 · CH6NO3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1066-51-9
- Molecular Formula
- CH6NO3P
- Molecular Mass
- 111.04 g/mol
Identifiers
CAS Registry Number
1066-51-9
SMILES
NCP(=O)(O)O
InChI Key
MGRVRXRGTBOSHW-UHFFFAOYSA-N
InChI
InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)
Names and Synonyms
- Aminomethylphosphonic Acid Synonym
- Phosphonic acid, P-(aminomethyl)- Synonym
- Phosphonic acid, (aminomethyl)- Synonym
- P-(Aminomethyl)phosphonic acid Synonym
- Aminomethanephosphonic acid Synonym
- Phosphaglycine Synonym
- Nalco 3919 Synonym
- (Aminomethyl)phosphonic acid Synonym
- AMPA (surfactant) Synonym
- AMPA Synonym
- NSC 30076 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.04 g/mol | CAS Common Chemistry |
| 111.03699999999998 g/mol | RDKit | |
| 111.037 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aminomethylphosphonic_acid | CAS Common Chemistry |
| Canonical SMILES | O=P(O)(O)CN | CAS Common Chemistry |
| InChI | InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=MGRVRXRGTBOSHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 310 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | (Aminomethyl)phosphonic acid | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.55000000000001 Ų | RDKit |
| 83.55 Ų | RDKit | |
| LogP | -0.9197000000000002 | RDKit |
| -0.9197 | RDKit | |
| Molar Refractivity | 21.098499999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 111.008529682 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 = 111.04 g/mol. Edit any field — others recompute live.
