Back to Search
Molecule
4-Nitro-2-(Trifluoromethyl)Aniline
CAS: 121-01-7 · C7H5F3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 121-01-7
- Molecular Formula
- C7H5F3N2O2
- Molecular Mass
- 206.12 g/mol
Identifiers
CAS Registry Number
121-01-7
SMILES
Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChI Key
HOTZLWVITTVZGY-UHFFFAOYSA-N
InChI
InChI=1S/C7H5F3N2O2/c8-7(9,10)5-3-4(12(13)14)1-2-6(5)11/h1-3H,11H2
Names and Synonyms
- 4-Nitro-2-(Trifluoromethyl)Aniline Synonym
- 4-Nitro-2-(trifluoromethyl)benzenamine Synonym
- α,α,α-Trifluoro-4-nitro-o-toluidine Synonym
- 4-Nitro-2-(trifluoromethyl)aniline Synonym
- 2-(Trifluoromethyl)-4-nitroaniline Synonym
- 2-Amino-5-nitrobenzotrifluoride Synonym
- 1-Amino-2-trifluoromethyl-4-nitrobenzene Synonym
- 4-Nitro-2-trifluoromethylphenylamine Synonym
- 4-Nitro-2-trifluoromethylbenzenamine Synonym
- Benzenamine, 4-nitro-2-(trifluoromethyl)- Synonym
- o-Toluidine, α,α,α-trifluoro-4-nitro- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.12 g/mol | CAS Common Chemistry |
| 206.12299999999996 g/mol | RDKit | |
| 206.123 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(N)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F3N2O2/c8-7(9,10)5-3-4(12(13)14)1-2-6(5)11/h1-3H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HOTZLWVITTVZGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88 °C | CAS Common Chemistry |
| Name | 4-Nitro-2-(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 |
| 64.32 Ų | chempirical lib | |
| LogP | 2.1958 | RDKit |
| Molar Refractivity | 42.510799999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 206.03031206 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 206.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5F3N2O2.
