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5-Chloro-2-Nitro-4-(Trifluoromethoxy)Benzenamine
CAS: 914637-23-3 | C7H4ClF3N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
914637-23-3
Molecular Formula:
C7H4ClF3N2O3
Molecular Mass:
256.57 g/mol
Names and Synonyms:
5-Chloro-2-Nitro-4-(Trifluoromethoxy)Benzenamine
Benzenamine, 5-chloro-2-nitro-4-(trifluoromethoxy)-
5-Chloro-2-nitro-4-(trifluoromethoxy)benzenamine
5-Chloro-2-nitro-4-(trifluoromethoxy)aniline
Identifiers:
SMILES:
Nc1cc(Cl)c(OC(F)(F)F)cc1[N+](=O)[O-]
InChI:
InChI=1S/C7H4ClF3N2O3/c8-3-1-4(12)5(13(14)15)2-6(3)16-7(9,10)11/h1-2H,12H2
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 | 256.57 g/mol | CAS Common Chemistry |
| 256.567 g/mol | RDKit | |
| 255.986254328 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(OC(F)(F)F)=C(Cl)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClF3N2O3/c8-3-1-4(12)5(13(14)15)2-6(3)16-7(9,10)11/h1-2H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NFVAJIPVDHPZKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chloro-2-nitro-4-(trifluoromethoxy)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.39 Ų | RDKit |
| LogP | 2.729000000000001 | RDKit |
| Molar Refractivity | 49.20179999999999 | RDKit |
