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N-(Phosphonomethyl)Iminodiacetic Acid
CAS: 5994-61-6 | C5H10NO7P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5994-61-6
Molecular Formula:
C5H10NO7P
Molecular Mass:
227.11 g/mol
Names and Synonyms:
N-(Phosphonomethyl)Iminodiacetic Acid
Glycine, N-(carboxymethyl)-N-(phosphonomethyl)-
Acetic acid, [(phosphonomethyl)imino]di-
N-(Carboxymethyl)-N-(phosphonomethyl)glycine
Nitrilodiacetic acid methylphosphonic acid
N-(Phosphonomethyl)iminodiacetic acid
Aminomethylphosphonic N,N-diacetic acid
MON 820
Phosphonomethyliminodiacetic acid
Nitrilotris(methylene) triphonic acid
PMIDA
2,2′-[(Phosphonomethyl)imino]diacetic acid
(Carboxymethyl-phosphonomethyl-amino)-acetic acid
2-[Carboxymethyl(phosphonomethyl)amino]acetic acid
Identifiers:
SMILES:
O=C(O)CN(CC(=O)O)CP(=O)(O)O
InChI:
InChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)
Key Properties
Melting Point
208 °C (decomp)
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 | 227.11 g/mol | CAS Common Chemistry |
| 227.10899999999998 g/mol | RDKit | |
| 227.01948829 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN(CC(=O)O)CP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=AZIHIQIVLANVKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208 °C (decomp) | CAS Common Chemistry |
| Name | N-(Phosphonomethyl)iminodiacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 135.37 Ų | RDKit |
| LogP | -1.4072 | RDKit |
| Molar Refractivity | 43.75570000000002 | RDKit |
