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Molecule
1,2-Benzenedicarboxylic Acid, 3-Amino-, Hydrochloride (1:1)
CAS: 6946-22-1 · C8H8ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6946-22-1
- Molecular Formula
- C8H8ClNO4
- Molecular Mass
- 217.61 g/mol
Identifiers
CAS Registry Number
6946-22-1
SMILES
Cl.Nc1cccc(C(=O)O)c1C(=O)O
InChI Key
ZBZAVEORKXFUQB-UHFFFAOYSA-N
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
Names and Synonyms
- 1,2-Benzenedicarboxylic Acid, 3-Amino-, Hydrochloride (1:1) Systematic Name
- 1,2-Benzenedicarboxylic acid, 3-amino-, hydrochloride (1:1) Synonym
- Phthalic acid, 3-amino-, hydrochloride Synonym
- 1,2-Benzenedicarboxylic acid, 3-amino-, hydrochloride Synonym
- 3-Aminophthalic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.61 g/mol | CAS Common Chemistry |
| 217.60799999999998 g/mol | RDKit | |
| 217.608 g/mol | RDKit | |
| 217.605 g/mol | chempirical lib | |
| 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 |
| 100.62 Ų | RDKit | |
| LogP | 1.0870000000000002 | RDKit |
| 1.087 | RDKit | |
| Molar Refractivity | 52.021 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 217.014185416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 217.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8ClNO4.
