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Sodium Phenoxide
CAS: 139-02-6 | C6H6NaO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
139-02-6
Molecular Formula:
C6H6NaO
Molecular Weight:
117.10299999999998 g/mol
Names and Synonyms:
Sodium Phenoxide
Sodium phenylate
Sodium phenolate
Sodium phenate
Sodium carbolate
Phenol sodium
Phenol, sodium salt
Sodium phenoxide
Phenol, sodium salt (1:1)
Identifiers:
SMILES:
Oc1ccccc1.[Na]
InChI:
InChI=1S/C6H6O.Na/c7-6-4-2-1-3-5-6;/h1-5,7H;
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 117.10 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Sodium_phenoxide None | Legacy Database |
| cas-canonical-smile | [Na].OC=1C=CC=CC1 None | Legacy Database |
| cas-density | 0.898 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C6H6O.Na/c7-6-4-2-1-3-5-6;/h1-5,7H; None | Legacy Database |
| cas-inchi-key | InChIKey=PYOZTOXFQNWBIS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 59-60 °C None | Legacy Database |
| cas-name | Sodium phenoxide None | Legacy Database |
| wikipedia-name | Sodium phenoxide None | Legacy Database |
| LogP | 1.0113999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 117.10299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 117.031634092 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.8608 | RDKit |
