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N-(2-Carboxyphenyl)Glycine
CAS: 612-42-0 | C9H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
612-42-0
Molecular Formula:
C9H9NO4
Molecular Mass:
195.17 g/mol
Names and Synonyms:
N-(2-Carboxyphenyl)Glycine
Benzoic acid, 2-[(carboxymethyl)amino]-
Anthranilic acid, N-(carboxymethyl)-
2-[(Carboxymethyl)amino]benzoic acid
N-(Carboxymethyl)anthranilic acid
N-(2-Carboxyphenyl)glycine
NSC 80600
Identifiers:
SMILES:
O=C(O)CNc1ccccc1C(=O)O
InChI:
InChI=1S/C9H9NO4/c11-8(12)5-10-7-4-2-1-3-6(7)9(13)14/h1-4,10H,5H2,(H,11,12)(H,13,14)
Key Properties
Melting Point
218 °C
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 | 195.17 g/mol | CAS Common Chemistry |
| 195.17399999999998 g/mol | RDKit | |
| 195.053157768 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1NCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO4/c11-8(12)5-10-7-4-2-1-3-6(7)9(13)14/h1-4,10H,5H2,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=PJUXPMVQAZLJEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218 °C | CAS Common Chemistry |
| Name | N-(2-Carboxyphenyl)glycine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.63000000000001 Ų | RDKit |
| LogP | 0.8813000000000002 | RDKit |
| Molar Refractivity | 49.52680000000001 | RDKit |
