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Molecule
1,2-Benzenedicarboxylic Acid, Ammonium Salt (1:2)
CAS: 523-24-0 · C8H12N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 523-24-0
- Molecular Formula
- C8H12N2O4
- Molecular Mass
- 200.19 g/mol
Identifiers
CAS Registry Number
523-24-0
SMILES
N.N.O=C(O)c1ccccc1C(=O)O
InChI Key
CHCFOMQHQIQBLZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O4.2H3N/c9-7(10)5-3-1-2-4-6(5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);2*1H3
Names and Synonyms
- 1,2-Benzenedicarboxylic Acid, Ammonium Salt (1:2) Systematic Name
- 1,2-Benzenedicarboxylic acid, ammonium salt (1:2) Synonym
- 1,2-Benzenedicarboxylic acid, diammonium salt Synonym
- Ammonium phthalate Synonym
- Diammonium phthalate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.19 g/mol | CAS Common Chemistry |
| 200.194 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)O.N | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O4.2H3N/c9-7(10)5-3-1-2-4-6(5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);2*1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CHCFOMQHQIQBLZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Benzenedicarboxylic acid, ammonium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 144.6 Ų | RDKit |
| LogP | 1.407 | RDKit |
| Molar Refractivity | 50.4048 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 200.079706864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
80
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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.
External Resources
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MW = 200.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N2O4.
