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1,2-Dichloro-4-Fluoro-5-Nitrobenzene
CAS: 2339-78-8 | C6H2Cl2FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2339-78-8
Molecular Formula:
C6H2Cl2FNO2
Molecular Mass:
209.99 g/mol
Names and Synonyms:
1,2-Dichloro-4-Fluoro-5-Nitrobenzene
Benzene, 1,2-dichloro-4-fluoro-5-nitro-
1,2-Dichloro-4-fluoro-5-nitrobenzene
2-Fluoro-4,5-dichloronitrobenzene
4,5-Dichloro-2-fluoronitrobenzene
3,4-Dichloro-6-fluoro-1-nitrobenzene
4,5-Dichloro-2-fluoro-1-nitrobenzene
4,5-Dichloro-1-fluoro-2-nitrobenzene
2-Fluoro-4,5-dichloro-1-nitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1cc(Cl)c(Cl)cc1F
InChI:
InChI=1S/C6H2Cl2FNO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H
Key Properties
Boiling Point
247 °C
CAS Common Chemistry
Melting Point
17 °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 | 209.99 g/mol | CAS Common Chemistry |
| 209.99099999999999 g/mol | RDKit | |
| 208.944661884 g/mol | RDKit | |
| Boiling Point | 247 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=C(Cl)C(Cl)=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Cl2FNO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=FXOCDIKCKFOUDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 17 °C | CAS Common Chemistry |
| Name | 1,2-Dichloro-4-fluoro-5-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 3.0407 | RDKit |
| Molar Refractivity | 43.074400000000004 | RDKit |
