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2-Nitro-4-(Trifluoromethyl)Aniline
CAS: 400-98-6 | C7H5F3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
400-98-6
Molecular Formula:
C7H5F3N2O2
Molecular Mass:
206.12 g/mol
Names and Synonyms:
2-Nitro-4-(Trifluoromethyl)Aniline
Benzenamine, 2-nitro-4-(trifluoromethyl)-
p-Toluidine, α,α,α-trifluoro-2-nitro-
2-Nitro-4-(trifluoromethyl)benzenamine
α,α,α-Trifluoro-2-nitro-p-toluidine
2-Nitro-4-(trifluoromethyl)aniline
4-Amino-3-nitrobenzotrifluoride
4-(Trifluoromethyl)-2-nitroaniline
1-Amino-2-nitro-4-trifluoromethylbenzene
TX 101
NSC 13396
NSC 9429
(2-Nitro-4-trifluoromethylphenyl)amine
Identifiers:
SMILES:
Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChI:
InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-2-5(11)6(3-4)12(13)14/h1-3H,11H2
Key Properties
Melting Point
109-110 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 206.12 g/mol | CAS Common Chemistry |
| 206.12300000000002 g/mol | RDKit | |
| 206.03031206 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1N)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-2-5(11)6(3-4)12(13)14/h1-3H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ATXBGHLILIABGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-110 °C | CAS Common Chemistry |
| Name | 2-Nitro-4-(trifluoromethyl)aniline | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.1958 | RDKit |
| Molar Refractivity | 42.5108 | RDKit |
