Back to Search
Molecule
2-Chloro-4-Nitro-6-(Trifluoromethyl)Benzenamine
CAS: 400-67-9 · C7H4ClF3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 400-67-9
- Molecular Formula
- C7H4ClF3N2O2
- Molecular Mass
- 240.57 g/mol
Identifiers
CAS Registry Number
400-67-9
SMILES
Nc1c(Cl)cc([N+](=O)[O-])cc1C(F)(F)F
InChI Key
MFJODFSUXHFZJR-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClF3N2O2/c8-5-2-3(13(14)15)1-4(6(5)12)7(9,10)11/h1-2H,12H2
Names and Synonyms
- 2-Chloro-4-Nitro-6-(Trifluoromethyl)Benzenamine Synonym
- Benzenamine, 2-chloro-4-nitro-6-(trifluoromethyl)- Synonym
- o-Toluidine, 6-chloro-α,α,α-trifluoro-4-nitro- Synonym
- 2-Chloro-4-nitro-6-(trifluoromethyl)benzenamine Synonym
- 2-Chloro-4-nitro-6-trifluoromethylphenylamine Synonym
- 2-Chloro-4-nitro-6-trifluoromethylaniline Synonym
- 2-Amino-3-chloro-5-nitrobenzotrifluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.57 g/mol | CAS Common Chemistry |
| 240.56799999999996 g/mol | RDKit | |
| 240.568 g/mol | RDKit | |
| 240.565 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC(Cl)=C(N)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClF3N2O2/c8-5-2-3(13(14)15)1-4(6(5)12)7(9,10)11/h1-2H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MFJODFSUXHFZJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-116 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 2-Chloro-4-nitro-6-(trifluoromethyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.8491999999999997 | RDKit |
| 2.8492 | RDKit | |
| Molar Refractivity | 47.520799999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 239.991339708 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 = 240.57 g/mol. Edit any field — others recompute live.
