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4-Fluoro-1,2-Dinitrobenzene
CAS: 364-53-4 | C6H3FN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
364-53-4
Molecular Formula:
C6H3FN2O4
Molecular Mass:
186.10 g/mol
Names and Synonyms:
4-Fluoro-1,2-Dinitrobenzene
Benzene, 4-fluoro-1,2-dinitro-
4-Fluoro-1,2-dinitrobenzene
1,2-Dinitro-4-fluorobenzene
3,4-Dinitrofluorobenzene
1-Fluoro-3,4-dinitrobenzene
NSC 170938
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(F)cc1[N+](=O)[O-]
InChI:
InChI=1S/C6H3FN2O4/c7-4-1-2-5(8(10)11)6(3-4)9(12)13/h1-3H
Key Properties
Melting Point
25.8 °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 | 186.10 g/mol | CAS Common Chemistry |
| 186.09799999999998 g/mol | RDKit | |
| 186.007684796 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(F)C=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H3FN2O4/c7-4-1-2-5(8(10)11)6(3-4)9(12)13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=IRIUWJQQUVBRLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25.8 °C | CAS Common Chemistry |
| Name | 4-Fluoro-1,2-dinitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 1.6421 | RDKit |
| Molar Refractivity | 39.70880000000001 | RDKit |
