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1,2-Benzenedicarboxylic Acid, Ammonium Salt (1:2)
CAS: 523-24-0 | C8H12N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
523-24-0
Molecular Formula:
C8H12N2O4
Molecular Mass:
200.19 g/mol
Names and Synonyms:
1,2-Benzenedicarboxylic Acid, Ammonium Salt (1:2)
1,2-Benzenedicarboxylic acid, ammonium salt (1:2)
1,2-Benzenedicarboxylic acid, diammonium salt
Ammonium phthalate
Diammonium phthalate
Identifiers:
SMILES:
N.N.O=C(O)c1ccccc1C(=O)O
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
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 | 200.19 g/mol | CAS Common Chemistry |
| 200.194 g/mol | RDKit | |
| 200.079706864 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 | RDKit |
