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3-Hydroxyanthranilic Acid
CAS: 548-93-6 | C7H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
548-93-6
Molecular Formula:
C7H7NO3
Molecular Mass:
153.14 g/mol
Names and Synonyms:
3-Hydroxyanthranilic Acid
Benzoic acid, 2-amino-3-hydroxy-
Anthranilic acid, 3-hydroxy-
2-Amino-3-hydroxybenzoic acid
3-Hydroxyanthranilic acid
NSC 522891
Identifiers:
SMILES:
Nc1c(O)cccc1C(=O)O
InChI:
InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)
Key Properties
Melting Point
164 °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 | 153.14 g/mol | CAS Common Chemistry |
| 153.13699999999997 g/mol | RDKit | |
| 153.042593084 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Hydroxyanthranilic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=C(O)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WJXSWCUQABXPFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164 °C | CAS Common Chemistry |
| Name | 3-Hydroxyanthranilic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.55 Ų | RDKit |
| LogP | 0.6726 | RDKit |
| Molar Refractivity | 39.478500000000004 | RDKit |
