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Sodium Benzenesulfinate
CAS: 873-55-2 | C6H6NaO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
873-55-2
Molecular Formula:
C6H6NaO2S
Molecular Mass:
165.17 g/mol
Names and Synonyms:
Sodium Benzenesulfinate
Benzenesulfinic acid, sodium salt (1:1)
Benzenesulfinic acid, sodium salt
Sodium benzenesulfinate
Sodium phenylsulfinate
NSC 135147
NSC 30629
Identifiers:
SMILES:
O=S(O)c1ccccc1.[Na]
InChI:
InChI=1S/C6H6O2S.Na/c7-9(8)6-4-2-1-3-5-6;/h1-5H,(H,7,8);
Key Properties
Boiling Point
83-84 °C
CAS Common Chemistry
Melting Point
>300 °C
CAS Common Chemistry
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 | 165.17 g/mol | CAS Common Chemistry |
| 165.16899999999998 g/mol | RDKit | |
| 164.998619712 g/mol | RDKit | |
| Boiling Point | 83-84 °C | CAS Common Chemistry |
| Canonical SMILES | [Na].O=S(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O2S.Na/c7-9(8)6-4-2-1-3-5-6;/h1-5H,(H,7,8); | CAS Common Chemistry |
| InChI Key | InChIKey=RWDJJOUSDATHMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Sodium benzenesulfinate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.8864000000000001 | RDKit |
| Molar Refractivity | 41.23320000000002 | RDKit |
