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Molecule
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
Identifiers
CAS Registry Number
400-98-6
SMILES
Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChI Key
ATXBGHLILIABGX-UHFFFAOYSA-N
InChI
InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-2-5(11)6(3-4)12(13)14/h1-3H,11H2
Names and Synonyms
- 2-Nitro-4-(Trifluoromethyl)Aniline Synonym
- Benzenamine, 2-nitro-4-(trifluoromethyl)- Synonym
- p-Toluidine, α,α,α-trifluoro-2-nitro- Synonym
- 2-Nitro-4-(trifluoromethyl)benzenamine Synonym
- α,α,α-Trifluoro-2-nitro-p-toluidine Synonym
- 2-Nitro-4-(trifluoromethyl)aniline Synonym
- 4-Amino-3-nitrobenzotrifluoride Synonym
- 4-(Trifluoromethyl)-2-nitroaniline Synonym
- 1-Amino-2-nitro-4-trifluoromethylbenzene Synonym
- TX 101 Synonym
- NSC 13396 Synonym
- NSC 9429 Synonym
- (2-Nitro-4-trifluoromethylphenyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.12 g/mol | CAS Common Chemistry |
| 206.12300000000002 g/mol | RDKit | |
| 206.123 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 |
| 64.32 Ų | chempirical lib | |
| LogP | 2.1958 | RDKit |
| Molar Refractivity | 42.5108 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...
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200 ppm
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| 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.
External Resources
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MW = 206.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5F3N2O2.
