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Benzenesulfinic Acid, 4-Methyl-, Zinc Salt (2:1)
CAS: 24345-02-6 | C7H8O2SZn
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24345-02-6
Molecular Formula:
C7H8O2SZn
Molecular Mass:
221.60 g/mol
Names and Synonyms:
Benzenesulfinic Acid, 4-Methyl-, Zinc Salt (2:1)
Benzenesulfinic acid, 4-methyl-, zinc salt (2:1)
p-Toluenesulfinic acid, zinc salt
Benzenesulfinic acid, 4-methyl-, zinc salt
Zinc p-toluenesulfinate
Unicell TM
Cellpaste P
Zinc 4-methylbenzenesulfinate
Identifiers:
SMILES:
Cc1ccc(S(=O)O)cc1.[Zn]
InChI:
InChI=1S/C7H8O2S.Zn/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3,(H,8,9);
Key Properties
Melting Point
251 °C (decomp) @ Solvent: Ethanol
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 | 221.60 g/mol | CAS Common Chemistry |
| 221.596 g/mol | RDKit | |
| 219.953642696 g/mol | RDKit | |
| Canonical SMILES | [Zn].O=S(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O2S.Zn/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3,(H,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=PNAUHXYNIJBRMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 251 °C (decomp) @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Benzenesulfinic acid, 4-methyl-, zinc salt (2:1) | 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 | 1.57312 | RDKit |
| Molar Refractivity | 40.216200000000015 | RDKit |
