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3-Nitro-5-(Trifluoromethyl)Benzenamine
CAS: 401-94-5 | C7H5F3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
401-94-5
Molecular Formula:
C7H5F3N2O2
Molecular Mass:
206.12 g/mol
Names and Synonyms:
3-Nitro-5-(Trifluoromethyl)Benzenamine
Benzenamine, 3-nitro-5-(trifluoromethyl)-
m-Toluidine, α,α,α-trifluoro-5-nitro-
3-Nitro-5-(trifluoromethyl)benzenamine
3-Trifluoromethyl-5-nitroaniline
5-Trifluoromethyl-3-nitroaniline
3-Nitro-5-trifluoromethylaniline
3-Amino-5-nitrobenzotrifluoride
Identifiers:
SMILES:
Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChI:
InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-5(11)3-6(2-4)12(13)14/h1-3H,11H2
Key Properties
Melting Point
80-81.5 °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 | 206.12 g/mol | CAS Common Chemistry |
| 206.12299999999996 g/mol | RDKit | |
| 206.03031206 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(N)=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-5(11)3-6(2-4)12(13)14/h1-3H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LTVWXWWSCLXXAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-81.5 °C | CAS Common Chemistry |
| Name | 3-Nitro-5-(trifluoromethyl)benzenamine | 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 |
