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Methyl P-Tolyl Sulfone
CAS: 3185-99-7 | C8H10O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3185-99-7
Molecular Formula:
C8H10O2S
Molecular Mass:
170.23 g/mol
Names and Synonyms:
Methyl P-Tolyl Sulfone
Benzene, 1-methyl-4-(methylsulfonyl)-
Sulfone, methyl p-tolyl
1-Methyl-4-(methylsulfonyl)benzene
p-Tolyl methyl sulfone
Methyl p-tolyl sulfone
Methyl 4-methylphenyl sulfone
Methyl 4-tolyl sulfone
p-(Methylsulfonyl)toluene
(p-Tolylsulfonyl)methane
4-Methylsulfonyltoluene
Methyl p-methylphenyl sulfone
NSC 2722
NSC 29038
4-Methylphenyl methyl sulfone
1-(Methylsulfonyl)-4-methylbenzene
4-Methylsulfonyl-1-methylbenzene
4-(Methanesulfonyl)toluene
1-Methanesulfonyl-4-methylbenzene
Identifiers:
SMILES:
Cc1ccc(S(C)(=O)=O)cc1
InChI:
InChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,1-2H3
Key Properties
Boiling Point
90 °C
CAS Common Chemistry
Melting Point
89 °C @ Solvent: Benzene
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 | 170.23 g/mol | CAS Common Chemistry |
| 170.233 g/mol | RDKit | |
| 170.04015056 g/mol | RDKit | |
| Boiling Point | 90 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(C1=CC=C(C=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YYDNBUBMBZRNQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | Methyl p-tolyl sulfone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.39852 | RDKit |
| Molar Refractivity | 44.28880000000002 | RDKit |
