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Molecule
1-Fluoro-4-(Methylsulfonyl)-2-Nitrobenzene
CAS: 453-72-5 · C7H6FNO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 453-72-5
- Molecular Formula
- C7H6FNO4S
- Molecular Mass
- 219.19 g/mol
Identifiers
CAS Registry Number
453-72-5
SMILES
CS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChI Key
OUSNDSFSTBZESM-UHFFFAOYSA-N
InChI
InChI=1S/C7H6FNO4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
Names and Synonyms
- 1-Fluoro-4-(Methylsulfonyl)-2-Nitrobenzene Systematic Name
- Benzene, 1-fluoro-4-(methylsulfonyl)-2-nitro- Synonym
- Sulfone, 4-fluoro-3-nitrophenyl methyl Synonym
- 1-Fluoro-4-(methylsulfonyl)-2-nitrobenzene Synonym
- 1-Fluoro-2-nitro-4-methylsulfonylbenzene Synonym
- 4-Fluoro-3-nitrophenyl methyl sulfone Synonym
- NSC 226257 Synonym
- 1-Fluoro-4-methylsulfonyl-2-nitrobenzene Synonym
- 2-Fluoro-5-methylsulfonyl-1-nitrobenzene Synonym
- 4-(Methylsulfonyl)-2-nitrofluorobenzene Synonym
- 1-Fluoro-4-methanesulfonyl-2-nitrobenzene Synonym
- (3-Nitro-4-fluorophenyl)methyl sulfone Synonym
- 2-Fluoro-5-methylsulphonylnitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.19 g/mol | CAS Common Chemistry |
| 219.19299999999998 g/mol | RDKit | |
| 219.193 g/mol | RDKit | |
| 219.186 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1F)S(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6FNO4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OUSNDSFSTBZESM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156 °C | CAS Common Chemistry |
| Name | 1-Fluoro-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 | 1.1374000000000002 | RDKit |
| 1.1374 | RDKit | |
| Molar Refractivity | 46.164200000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 219.000156892 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 = 219.19 g/mol. Edit any field — others recompute live.
