Back to Search
2-(Methylsulfonyl)-4-Nitrobenzenamine
CAS: 96-74-2 | C7H8N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-74-2
Molecular Formula:
C7H8N2O4S
Molecular Mass:
216.22 g/mol
Names and Synonyms:
2-(Methylsulfonyl)-4-Nitrobenzenamine
Benzenamine, 2-(methylsulfonyl)-4-nitro-
Aniline, 2-(methylsulfonyl)-4-nitro-
2-(Methylsulfonyl)-4-nitrobenzenamine
Methyl 2-amino-5-nitrophenyl sulfone
2-(Methylsulfonyl)-4-nitroaniline
2-Amino-5-nitrophenyl methyl sulfone
1-Amino-2-methylsulphonyl-4-nitrobenzene
2-Methanesulfonyl-4-nitroaniline
Identifiers:
SMILES:
CS(=O)(=O)c1cc([N+](=O)[O-])ccc1N
InChI:
InChI=1S/C7H8N2O4S/c1-14(12,13)7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3
Key Properties
Melting Point
203-204 °C
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 | 216.22 g/mol | CAS Common Chemistry |
| 216.218 g/mol | RDKit | |
| 216.020477736 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(N)C(=C1)S(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O4S/c1-14(12,13)7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KIMXIMWZIRTKCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203-204 °C | CAS Common Chemistry |
| Name | 2-(Methylsulfonyl)-4-nitrobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 103.3 Ų | RDKit |
| LogP | 0.5805000000000001 | RDKit |
| Molar Refractivity | 50.618600000000015 | RDKit |
