Back to Search
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
Names and Synonyms:
1-Fluoro-4-(Methylsulfonyl)-2-Nitrobenzene
Benzene, 1-fluoro-4-(methylsulfonyl)-2-nitro-
Sulfone, 4-fluoro-3-nitrophenyl methyl
1-Fluoro-4-(methylsulfonyl)-2-nitrobenzene
1-Fluoro-2-nitro-4-methylsulfonylbenzene
4-Fluoro-3-nitrophenyl methyl sulfone
NSC 226257
1-Fluoro-4-methylsulfonyl-2-nitrobenzene
2-Fluoro-5-methylsulfonyl-1-nitrobenzene
4-(Methylsulfonyl)-2-nitrofluorobenzene
1-Fluoro-4-methanesulfonyl-2-nitrobenzene
(3-Nitro-4-fluorophenyl)methyl sulfone
2-Fluoro-5-methylsulphonylnitrobenzene
Identifiers:
SMILES:
CS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChI:
InChI=1S/C7H6FNO4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
Key Properties
Melting Point
156 °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 | 219.19 g/mol | CAS Common Chemistry |
| 219.19299999999998 g/mol | RDKit | |
| 219.000156892 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 46.164200000000015 | RDKit |
