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Molecule
Sodium Phenoxyacetate
CAS: 3598-16-1 · C8H8NaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3598-16-1
- Molecular Formula
- C8H8NaO3
- Molecular Mass
- 175.14 g/mol
Identifiers
CAS Registry Number
3598-16-1
SMILES
O=C(O)COc1ccccc1.[Na]
InChI Key
WBNLQFBTBJUTOG-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3.Na/c9-8(10)6-11-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);
Names and Synonyms
- Sodium Phenoxyacetate Common Name
- Acetic acid, 2-phenoxy-, sodium salt (1:1) Synonym
- Acetic acid, phenoxy-, sodium salt Synonym
- Sodium phenoxyacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.14 g/mol | CAS Common Chemistry |
| 175.139 g/mol | RDKit | |
| 176.147 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)COC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3.Na/c9-8(10)6-11-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=WBNLQFBTBJUTOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216 °C | CAS Common Chemistry |
| Name | Sodium phenoxyacetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.7692 | RDKit |
| Molar Refractivity | 45.32680000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 175.03711339599997 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 = 175.14 g/mol. Edit any field — others recompute live.
