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Molecule
Benzeneacetic Acid, Potassium Salt (1:1)
CAS: 13005-36-2 · C8H8KO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13005-36-2
- Molecular Formula
- C8H8KO2
- Molecular Mass
- 175.25 g/mol
Identifiers
CAS Registry Number
13005-36-2
SMILES
O=C(O)Cc1ccccc1.[K]
InChI Key
XVNKZZHXUPTZER-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2.K/c9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);
Names and Synonyms
- Benzeneacetic Acid, Potassium Salt (1:1) Systematic Name
- Benzeneacetic acid, potassium salt (1:1) Synonym
- Acetic acid, phenyl-, potassium salt Synonym
- Benzeneacetic acid, potassium salt Synonym
- Potassium phenylacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.25 g/mol | CAS Common Chemistry |
| 175.248 g/mol | RDKit | |
| 176.256 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=C(O)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O2.K/c9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=XVNKZZHXUPTZER-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzeneacetic acid, potassium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.9329000000000001 | RDKit |
| 0.9329 | RDKit | |
| Molar Refractivity | 43.535800000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 175.016136176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 175.25 g/mol. Edit any field — others recompute live.
