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3-Aminophthalic Acid
CAS: 5434-20-8 | C8H7NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5434-20-8
Molecular Formula:
C8H7NO4
Molecular Mass:
181.15 g/mol
Names and Synonyms:
3-Aminophthalic Acid
1,2-Benzenedicarboxylic acid, 3-amino-
Phthalic acid, 3-amino-
3-Amino-1,2-benzenedicarboxylic acid
3-Aminophthalic acid
o-Aminophthalic acid
NSC 15741
Identifiers:
SMILES:
Nc1cccc(C(=O)O)c1C(=O)O
InChI:
InChI=1S/C8H7NO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
Key Properties
Melting Point
185-186 °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 | 181.15 g/mol | CAS Common Chemistry |
| 181.147 g/mol | RDKit | |
| 181.037507704 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Aminophthalic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=C(N)C1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=WGLQHUKCXBXUDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185-186 °C | CAS Common Chemistry |
| Name | 3-Aminophthalic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 100.62000000000002 Ų | RDKit |
| LogP | 0.6652000000000002 | RDKit |
| Molar Refractivity | 44.772999999999996 | RDKit |
