Back to Search
Molecule
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
Identifiers
CAS Registry Number
1671-49-4
SMILES
Cc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChI Key
OXBDLEXAVKAJFD-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO4S/c1-6-3-4-7(14(2,12)13)5-8(6)9(10)11/h3-5H,1-2H3
Names and Synonyms
- 1-Methyl-4-(Methylsulfonyl)-2-Nitrobenzene Systematic Name
- Benzene, 1-methyl-4-(methylsulfonyl)-2-nitro- Synonym
- Sulfone, methyl 3-nitro-p-tolyl Synonym
- 1-Methyl-4-(methylsulfonyl)-2-nitrobenzene Synonym
- 4-Methylsulfonyl-2-nitrotoluene Synonym
- 1-Methyl-4-methylsulfonyl-2-nitrobenzene Synonym
- 4-Methylsulfonyl-1-methyl-2-nitrobenzene Synonym
- 2-Nitro-4-methylsulfonyltoluene Synonym
- 2-Nitro-4-methanesulfone toluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.23 g/mol | CAS Common Chemistry |
| 215.223 g/mol | chempirical lib | |
| 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 |
| 1.3067 | RDKit | |
| Molar Refractivity | 50.94320000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 215.025228768 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 = 215.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO4S.
