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Molecule
Potassium Phthalate
CAS: 29801-94-3 · C8H6KO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29801-94-3
- Molecular Formula
- C8H6KO4
- Molecular Mass
- 205.23 g/mol
Identifiers
CAS Registry Number
29801-94-3
SMILES
O=C(O)c1ccccc1C(=O)O.[K]
InChI Key
XCCFSZODNJHPEF-UHFFFAOYSA-N
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);
Names and Synonyms
- Potassium Phthalate Synonym
- 1,2-Benzenedicarboxylic acid, potassium salt (1:?) Synonym
- 1,2-Benzenedicarboxylic acid, potassium salt Synonym
- Phthalic acid, potassium salt Synonym
- Potassium phthalate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.23 g/mol | CAS Common Chemistry |
| 205.22999999999996 g/mol | RDKit | |
| 206.238 g/mol | chempirical lib | |
| 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 |
| 0.7022 | RDKit | |
| Molar Refractivity | 46.1146 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 204.990315352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 205.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6KO4.
