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Molecule
2-(Methylsulfonyl)-4-Nitrobenzenamine
CAS: 96-74-2 · C7H8N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96-74-2
- Molecular Formula
- C7H8N2O4S
- Molecular Mass
- 216.22 g/mol
Identifiers
CAS Registry Number
96-74-2
SMILES
CS(=O)(=O)c1cc([N+](=O)[O-])ccc1N
InChI Key
KIMXIMWZIRTKCQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O4S/c1-14(12,13)7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3
Names and Synonyms
- 2-(Methylsulfonyl)-4-Nitrobenzenamine Systematic Name
- Benzenamine, 2-(methylsulfonyl)-4-nitro- Synonym
- Aniline, 2-(methylsulfonyl)-4-nitro- Synonym
- 2-(Methylsulfonyl)-4-nitrobenzenamine Synonym
- Methyl 2-amino-5-nitrophenyl sulfone Synonym
- 2-(Methylsulfonyl)-4-nitroaniline Synonym
- 2-Amino-5-nitrophenyl methyl sulfone Synonym
- 1-Amino-2-methylsulphonyl-4-nitrobenzene Synonym
- 2-Methanesulfonyl-4-nitroaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.22 g/mol | CAS Common Chemistry |
| 216.218 g/mol | RDKit | |
| 216.211 g/mol | chempirical lib | |
| 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 |
| 0.5805 | RDKit | |
| Molar Refractivity | 50.618600000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 216.020477736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 216.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2O4S.
