Back to Search
1-Methyl-4-(Methylsulfonyl)-2-Nitrobenzene
CAS: 1671-49-4 | C8H9NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1671-49-4
Molecular Formula:
C8H9NO4S
Molecular Mass:
215.23 g/mol
Names and Synonyms:
1-Methyl-4-(Methylsulfonyl)-2-Nitrobenzene
Benzene, 1-methyl-4-(methylsulfonyl)-2-nitro-
Sulfone, methyl 3-nitro-p-tolyl
1-Methyl-4-(methylsulfonyl)-2-nitrobenzene
4-Methylsulfonyl-2-nitrotoluene
1-Methyl-4-methylsulfonyl-2-nitrobenzene
4-Methylsulfonyl-1-methyl-2-nitrobenzene
2-Nitro-4-methylsulfonyltoluene
2-Nitro-4-methanesulfone toluene
Identifiers:
SMILES:
Cc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChI:
InChI=1S/C8H9NO4S/c1-6-3-4-7(14(2,12)13)5-8(6)9(10)11/h3-5H,1-2H3
Key Properties
Melting Point
118-121 °C @ Solvent: Methanol
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 | 215.23 g/mol | CAS Common Chemistry |
| 215.025228768 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1C)S(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO4S/c1-6-3-4-7(14(2,12)13)5-8(6)9(10)11/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OXBDLEXAVKAJFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-121 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 1-Methyl-4-(methylsulfonyl)-2-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.28 Ų | RDKit |
| LogP | 1.30672 | RDKit |
| Molar Refractivity | 50.94320000000001 | RDKit |
