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Potassium P-Aminobenzoate
CAS: 138-84-1 | C7H7KNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
138-84-1
Molecular Formula:
C7H7KNO2
Molecular Mass:
176.24 g/mol
Names and Synonyms:
Potassium P-Aminobenzoate
Benzoic acid, 4-amino-, potassium salt (1:1)
Benzoic acid, p-amino-, monopotassium salt
Benzoic acid, 4-amino-, monopotassium salt
p-Aminobenzoic acid potassium salt
Potassium p-aminobenzoate
Potaba
Potassium 4-aminobenzoate
KPAB
4-Aminobenzoic acid potassium salt
Potoba
KPABA
Aminobenzoate potassium
Identifiers:
SMILES:
Nc1ccc(C(=O)O)cc1.[K]
InChI:
InChI=1S/C7H7NO2.K/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,8H2,(H,9,10);
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 | 176.24 g/mol | CAS Common Chemistry |
| 176.236 g/mol | RDKit | |
| 176.011385144 g/mol | RDKit | |
| Canonical SMILES | [K].O=C(O)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2.K/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,8H2,(H,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=YXGFRNGNLWDFIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Potassium p-aminobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 0.5862 | RDKit |
| Molar Refractivity | 43.5677 | RDKit |
