Back to Search
Molecule
Benzenesulfinic Acid, 4-Chloro-, Sodium Salt (1:1)
CAS: 14752-66-0 · C6H5ClNaO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14752-66-0
- Molecular Formula
- C6H5ClNaO2S
- Molecular Mass
- 199.61 g/mol
Identifiers
CAS Registry Number
14752-66-0
SMILES
O=S(O)c1ccc(Cl)cc1.[Na]
InChI Key
GJAKRMFICWCSQW-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClO2S.Na/c7-5-1-3-6(4-2-5)10(8)9;/h1-4H,(H,8,9);
Names and Synonyms
- Benzenesulfinic Acid, 4-Chloro-, Sodium Salt (1:1) Systematic Name
- Benzenesulfinic acid, 4-chloro-, sodium salt (1:1) Synonym
- Benzenesulfinic acid, p-chloro-, sodium salt Synonym
- Benzenesulfinic acid, 4-chloro-, sodium salt Synonym
- Sodium p-chlorobenzenesulfinate Synonym
- Sodium 4-chlorobenzenesulfinate Synonym
- Sodium 4-chlorophenylsulfinate Synonym
- Sodium p-chlorophenylsulfinate Synonym
- 4-Chlorobenzenesulfinic acid sodium salt Synonym
- NSC 67146 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.61 g/mol | CAS Common Chemistry |
| 199.61399999999998 g/mol | RDKit | |
| 199.614 g/mol | RDKit | |
| 200.612 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(O)C1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClO2S.Na/c7-5-1-3-6(4-2-5)10(8)9;/h1-4H,(H,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=GJAKRMFICWCSQW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfinic acid, 4-chloro-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.5398 | RDKit |
| Molar Refractivity | 46.24320000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 198.95964736 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
Convert
Quick conversion
MW = 199.61 g/mol. Edit any field — others recompute live.
