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5-Chloro-4-Fluoro-2-Nitrobenzenamine
CAS: 104222-34-6 | C6H4ClFN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104222-34-6
Molecular Formula:
C6H4ClFN2O2
Molecular Mass:
190.56 g/mol
Names and Synonyms:
5-Chloro-4-Fluoro-2-Nitrobenzenamine
Benzenamine, 5-chloro-4-fluoro-2-nitro-
5-Chloro-4-fluoro-2-nitrobenzenamine
3-Chloro-4-fluoro-6-nitroaniline
5-Chloro-4-fluoro-2-nitroaniline
2-Nitro-4-fluoro-5-chloroaniline
Identifiers:
SMILES:
Nc1cc(Cl)c(F)cc1[N+](=O)[O-]
InChI:
InChI=1S/C6H4ClFN2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2
Key Properties
Melting Point
149.5-150 °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 | 190.56 g/mol | CAS Common Chemistry |
| 190.561 g/mol | RDKit | |
| 189.994533268 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(F)=C(Cl)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClFN2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VRJKEIWZSOHDOH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149.5-150 °C | CAS Common Chemistry |
| Name | 5-Chloro-4-fluoro-2-nitrobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.16 Ų | RDKit |
| LogP | 1.9695 | RDKit |
| Molar Refractivity | 42.476800000000004 | RDKit |
