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Iminodiacetic Acid
CAS: 142-73-4 | C4H7NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
142-73-4
Molecular Formula:
C4H7NO4
Molecular Weight:
133.103 g/mol
Names and Synonyms:
Iminodiacetic Acid
2-(Carboxymethylamino)acetic acid
2-[(Carboxymethyl)amino]acetic acid
2,2′-Azanediyldiacetic acid
NSC 18467
((Carboxymethyl)amino)acetic acid
IMDA
α-Iminodiacetic acid
IDA (chelating agent)
Diglycocoll
Diglycin
Acetic acid, 2,2′-iminobis-
Iminodiethanoic acid
Iminodiacetic acid
Iminobis(acetic acid)
IDA
Diglycine
Aminodiacetic acid
N-(Carboxymethyl)glycine
Acetic acid, iminodi-
Glycine, N-(carboxymethyl)-
Identifiers:
SMILES:
O=C(O)CNCC(=O)O
InChI:
InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)
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 | 133.10 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Iminodiacetic_acid None | Legacy Database |
| cas-boiling-point | 126-127 °C @ Press: 13.5 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)CNCC(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=NBZBKCUXIYYUSX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 247.5 °C None | Legacy Database |
| cas-name | Iminodiacetic acid None | Legacy Database |
| wikipedia-name | Iminodiacetic acid None | Legacy Database |
| LogP | -1.2548 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.103 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.037507704 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 86.63000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.141299999999994 | RDKit |
