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Molecule
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
Identifiers
CAS Registry Number
5994-61-6
SMILES
O=C(O)CN(CC(=O)O)CP(=O)(O)O
InChI Key
AZIHIQIVLANVKD-UHFFFAOYSA-N
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)
Names and Synonyms
- N-(Phosphonomethyl)Iminodiacetic Acid Synonym
- Glycine, N-(carboxymethyl)-N-(phosphonomethyl)- Synonym
- Acetic acid, [(phosphonomethyl)imino]di- Synonym
- N-(Carboxymethyl)-N-(phosphonomethyl)glycine Synonym
- Nitrilodiacetic acid methylphosphonic acid Synonym
- N-(Phosphonomethyl)iminodiacetic acid Synonym
- Aminomethylphosphonic N,N-diacetic acid Synonym
- MON 820 Synonym
- Phosphonomethyliminodiacetic acid Synonym
- Nitrilotris(methylene) triphonic acid Synonym
- PMIDA Synonym
- 2,2′-[(Phosphonomethyl)imino]diacetic acid Synonym
- (Carboxymethyl-phosphonomethyl-amino)-acetic acid Synonym
- 2-[Carboxymethyl(phosphonomethyl)amino]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.11 g/mol | CAS Common Chemistry |
| 227.10899999999998 g/mol | RDKit | |
| 227.109 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 |
| 148.73 Ų | chempirical lib | |
| LogP | -1.4072 | RDKit |
| Molar Refractivity | 43.75570000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 227.01948829 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 227.11 g/mol. Edit any field — others recompute live.
