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Sodium Phenylacetate
CAS: 114-70-5 | C8H8NaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
114-70-5
Molecular Formula:
C8H8NaO2
Molecular Mass:
159.14 g/mol
Names and Synonyms:
Sodium Phenylacetate
Benzeneacetic acid, sodium salt (1:1)
Acetic acid, phenyl-, sodium salt
Benzeneacetic acid, sodium salt
Acetic acid, phenyl-, Na salt
Sodium phenylacetate
Sodium benzeneacetate
Identifiers:
SMILES:
O=C(O)Cc1ccccc1.[Na]
InChI:
InChI=1S/C8H8O2.Na/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.14 g/mol | CAS Common Chemistry |
| 159.042198776 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O2.Na/c9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=GNRODVUXSZWUHE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium phenylacetate | 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 |
| Molar Refractivity | 43.535800000000016 | RDKit |
