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Molecule
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 Mass
- 133.10 g/mol
Identifiers
CAS Registry Number
142-73-4
SMILES
O=C(O)CNCC(=O)O
InChI Key
NBZBKCUXIYYUSX-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)
Names and Synonyms
- Iminodiacetic Acid Common Name
- Glycine, N-(carboxymethyl)- Synonym
- Acetic acid, iminodi- Synonym
- N-(Carboxymethyl)glycine Synonym
- Aminodiacetic acid Synonym
- Diglycine Synonym
- IDA Synonym
- Iminobis(acetic acid) Synonym
- Iminodiacetic acid Synonym
- Iminodiethanoic acid Synonym
- Acetic acid, 2,2′-iminobis- Synonym
- Diglycin Synonym
- Diglycocoll Synonym
- IDA (chelating agent) Synonym
- α-Iminodiacetic acid Synonym
- IMDA Synonym
- ((Carboxymethyl)amino)acetic acid Synonym
- NSC 18467 Synonym
- 2,2′-Azanediyldiacetic acid Synonym
- 2-[(Carboxymethyl)amino]acetic acid Synonym
- 2-(Carboxymethylamino)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.10 g/mol | CAS Common Chemistry |
| 133.103 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Iminodiacetic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CNCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=NBZBKCUXIYYUSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 247.5 °C | CAS Common Chemistry |
| Name | Iminodiacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.63000000000001 Ų | RDKit |
| 86.63 Ų | RDKit | |
| LogP | -1.2548 | RDKit |
| Molar Refractivity | 28.141299999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 133.037507704 g/mol | RDKit |
| Boiling Point | 126-127 °C @ 13.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
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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 = 133.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7NO4.
