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Molecule
N-Phenyliminodiacetic Acid
CAS: 1137-73-1 · C10H11NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1137-73-1
- Molecular Formula
- C10H11NO4
- Molecular Mass
- 209.20 g/mol
Identifiers
CAS Registry Number
1137-73-1
SMILES
O=C(O)CN(CC(=O)O)c1ccccc1
InChI Key
GQBWTAGIANQVGB-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)(H,14,15)
Names and Synonyms
- N-Phenyliminodiacetic Acid Common Name
- Glycine, N-(carboxymethyl)-N-phenyl- Synonym
- Acetic acid, (phenylimino)di- Synonym
- N-(Carboxymethyl)-N-phenylglycine Synonym
- N-(Carboxymethyl)anilinoacetic acid Synonym
- (Phenylimino)diacetic acid Synonym
- Anilinediacetic acid Synonym
- N-Phenyliminodiacetic acid Synonym
- Anilinodiacetic acid Synonym
- NSC 105534 Synonym
- 2,2′-(Phenylazanediyl)diacetic acid Synonym
- 2-[N-(Carboxymethyl)anilino]acetic acid Synonym
- 2-[(Carboxymethyl)(phenyl)amino]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.20 g/mol | CAS Common Chemistry |
| 209.20100000000002 g/mol | RDKit | |
| 209.201 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN(C=1C=CC=CC1)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=GQBWTAGIANQVGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150 °C | CAS Common Chemistry |
| Name | N-Phenyliminodiacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.84 Ų | RDKit |
| 77.61 Ų | chempirical lib | |
| LogP | 0.6621999999999999 | RDKit |
| 0.6622 | RDKit | |
| 0.71 | chempirical lib | |
| Molar Refractivity | 53.92660000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 209.068807832 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 = 209.20 g/mol. Edit any field — others recompute live.
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