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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
Names and Synonyms:
2-Chloro-4-Nitro-6-(Trifluoromethyl)Benzenamine
Benzenamine, 2-chloro-4-nitro-6-(trifluoromethyl)-
o-Toluidine, 6-chloro-α,α,α-trifluoro-4-nitro-
2-Chloro-4-nitro-6-(trifluoromethyl)benzenamine
2-Chloro-4-nitro-6-trifluoromethylphenylamine
2-Chloro-4-nitro-6-trifluoromethylaniline
2-Amino-3-chloro-5-nitrobenzotrifluoride
Identifiers:
SMILES:
Nc1c(Cl)cc([N+](=O)[O-])cc1C(F)(F)F
InChI:
InChI=1S/C7H4ClF3N2O2/c8-5-2-3(13(14)15)1-4(6(5)12)7(9,10)11/h1-2H,12H2
Key Properties
Melting Point
115-116 °C @ Solvent: Acetic acid
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.57 g/mol | CAS Common Chemistry |
| 240.56799999999996 g/mol | RDKit | |
| 239.991339708 g/mol | RDKit | |
| 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 |
| LogP | 2.8491999999999997 | RDKit |
| Molar Refractivity | 47.520799999999994 | RDKit |
