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Benzeneacetic Acid, Potassium Salt (1:1)
CAS: 13005-36-2 | C8H8KO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13005-36-2
Molecular Formula:
C8H8KO2
Molecular Weight:
175.248 g/mol
Names and Synonyms:
Benzeneacetic Acid, Potassium Salt (1:1)
Potassium phenylacetate
Benzeneacetic acid, potassium salt
Acetic acid, phenyl-, potassium salt
Benzeneacetic acid, potassium salt (1:1)
Identifiers:
SMILES:
O=C(O)Cc1ccccc1.[K]
InChI:
InChI=1S/C8H8O2.K/c9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 175.248 g/mol | RDKit |
| Exact | Exact Molecular Weight | 175.016136176 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 37.3 Ų | RDKit |
| Physical Properties | LogP | 0.9329000000000001 | RDKit |
| molecular_mass | 175.25 g/mol | Legacy Database | |
| cas-canonical-smile | [K].O=C(O)CC=1C=CC=CC1 | Legacy Database | |
| cas-inchi | InChI=1S/C8H8O2.K/c9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10); | Legacy Database | |
| cas-inchi-key | InChIKey=XVNKZZHXUPTZER-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Benzeneacetic acid, potassium salt (1:1) | Legacy Database | |
| Molar | Molar Refractivity | 43.535800000000016 | RDKit |
