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Molecule
Sodium Phenoxide
CAS: 139-02-6 · C6H6NaO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 139-02-6
- Molecular Formula
- C6H6NaO
- Molecular Mass
- 117.10 g/mol
Identifiers
CAS Registry Number
139-02-6
SMILES
Oc1ccccc1.[Na]
InChI Key
PYOZTOXFQNWBIS-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O.Na/c7-6-4-2-1-3-5-6;/h1-5,7H;
Names and Synonyms
- Sodium Phenoxide Common Name
- Phenol, sodium salt (1:1) Synonym
- Sodium phenoxide Synonym
- Phenol, sodium salt Synonym
- Phenol sodium Synonym
- Sodium carbolate Synonym
- Sodium phenate Synonym
- Sodium phenolate Synonym
- Sodium phenylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.10 g/mol | CAS Common Chemistry |
| 117.10299999999998 g/mol | RDKit | |
| 117.103 g/mol | RDKit | |
| 118.111 g/mol | chempirical lib | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.898 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sodium_phenoxide | CAS Common Chemistry |
| Canonical SMILES | [Na].OC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O.Na/c7-6-4-2-1-3-5-6;/h1-5,7H; | CAS Common Chemistry |
| InChI Key | InChIKey=PYOZTOXFQNWBIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59-60 °C | CAS Common Chemistry |
| Name | Sodium phenoxide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.0113999999999999 | RDKit |
| 1.0114 | RDKit | |
| 1.1 | chempirical lib | |
| Molar Refractivity | 33.8608 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 1 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 117.031634092 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 = 117.10 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
