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Potassium Phthalate
CAS: 29801-94-3 | C8H6KO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29801-94-3
Molecular Formula:
C8H6KO4
Molecular Mass:
205.23 g/mol
Names and Synonyms:
Potassium Phthalate
1,2-Benzenedicarboxylic acid, potassium salt (1:?)
1,2-Benzenedicarboxylic acid, potassium salt
Phthalic acid, potassium salt
Potassium phthalate
Identifiers:
SMILES:
O=C(O)c1ccccc1C(=O)O.[K]
InChI:
InChI=1S/C8H6O4.K/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-4H,(H,9,10)(H,11,12);
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 | 205.23 g/mol | CAS Common Chemistry |
| 205.22999999999996 g/mol | RDKit | |
| 204.990315352 g/mol | RDKit | |
| Canonical SMILES | [K].O=C(O)C=1C=CC=CC1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O4.K/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-4H,(H,9,10)(H,11,12); | CAS Common Chemistry |
| InChI Key | InChIKey=XCCFSZODNJHPEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Potassium phthalate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.7021999999999999 | RDKit |
| Molar Refractivity | 46.1146 | RDKit |
