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4-Nitro-3-(Trifluoromethyl)Aniline
CAS: 393-11-3 | C7H5F3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
393-11-3
Molecular Formula:
C7H5F3N2O2
Molecular Mass:
206.12 g/mol
Names and Synonyms:
4-Nitro-3-(Trifluoromethyl)Aniline
Benzenamine, 4-nitro-3-(trifluoromethyl)-
m-Toluidine, α,α,α-trifluoro-4-nitro-
4-Nitro-3-(trifluoromethyl)benzenamine
α,α,α-Trifluoro-4-nitro-m-toluidine
3-Trifluoromethyl-4-nitroaniline
4-Nitro-3-(trifluoromethyl)aniline
5-Amino-2-nitrobenzotrifluoride
NSC 10323
(4-Nitro-3-trifluoromethylphenyl)amine
3-Amino-6-nitrobenzotrifluoride
Identifiers:
SMILES:
Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChI:
InChI=1S/C7H5F3N2O2/c8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h1-3H,11H2
Key Properties
Melting Point
129 °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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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 |
| 206.123 g/mol | RDKit | |
| 206.03031206 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(N)C=C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F3N2O2/c8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h1-3H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UTKUVRNVYFTEHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129 °C | CAS Common Chemistry |
| Name | 4-Nitro-3-(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 |
