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1,2-Benzenedicarboxylic Acid, 3-Amino-, Hydrochloride (1:1)
CAS: 6946-22-1 | C8H8ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6946-22-1
Molecular Formula:
C8H8ClNO4
Molecular Mass:
217.61 g/mol
Names and Synonyms:
1,2-Benzenedicarboxylic Acid, 3-Amino-, Hydrochloride (1:1)
1,2-Benzenedicarboxylic acid, 3-amino-, hydrochloride (1:1)
Phthalic acid, 3-amino-, hydrochloride
1,2-Benzenedicarboxylic acid, 3-amino-, hydrochloride
3-Aminophthalic acid hydrochloride
Identifiers:
SMILES:
Cl.Nc1cccc(C(=O)O)c1C(=O)O
InChI:
InChI=1S/C8H7NO4.ClH/c9-5-3-1-2-4(7(10)11)6(5)8(12)13;/h1-3H,9H2,(H,10,11)(H,12,13);1H
Key Properties
Melting Point
174-175 °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 | 217.61 g/mol | CAS Common Chemistry |
| 217.60799999999998 g/mol | RDKit | |
| 217.014185416 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)C=1C=CC=C(N)C1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO4.ClH/c9-5-3-1-2-4(7(10)11)6(5)8(12)13;/h1-3H,9H2,(H,10,11)(H,12,13);1H | CAS Common Chemistry |
| InChI Key | InChIKey=ZBZAVEORKXFUQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174-175 °C | CAS Common Chemistry |
| Name | 1,2-Benzenedicarboxylic acid, 3-amino-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.0870000000000002 | RDKit |
| Molar Refractivity | 52.021 | RDKit |
