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Molecule
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
Identifiers
CAS Registry Number
114-70-5
SMILES
O=C(O)Cc1ccccc1.[Na]
InChI Key
GNRODVUXSZWUHE-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2.Na/c9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);
Names and Synonyms
- Sodium Phenylacetate Synonym
- Benzeneacetic acid, sodium salt (1:1) Synonym
- Acetic acid, phenyl-, sodium salt Synonym
- Benzeneacetic acid, sodium salt Synonym
- Acetic acid, phenyl-, Na salt Synonym
- Sodium phenylacetate Synonym
- Sodium benzeneacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Wikipedia Url | https://en.wikipedia.org/wiki/Sodium_phenylacetate | CAS Common Chemistry |
| Molecular Mass | 159.14 g/mol | CAS Common Chemistry |
| 160.148 g/mol | chempirical lib | |
| 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 |
| 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 | 159.042198776 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 159.14 g/mol. Edit any field — others recompute live.
