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2-Chloro-6-(Trifluoromethyl)Benzenamine
CAS: 433-94-3 | C7H5ClF3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
433-94-3
Molecular Formula:
C7H5ClF3N
Molecular Mass:
195.57 g/mol
Names and Synonyms:
2-Chloro-6-(Trifluoromethyl)Benzenamine
Benzenamine, 2-chloro-6-(trifluoromethyl)-
o-Toluidine, 6-chloro-α,α,α-trifluoro-
2-Chloro-6-(trifluoromethyl)benzenamine
2-Amino-3-chlorobenzotrifluoride
2-Chloro-6-(trifluoromethyl)aniline
Identifiers:
SMILES:
Nc1c(Cl)cccc1C(F)(F)F
InChI:
InChI=1S/C7H5ClF3N/c8-5-3-1-2-4(6(5)12)7(9,10)11/h1-3H,12H2
Key Properties
Boiling Point
39-40 °C @ Press: 0.1 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.57 g/mol | CAS Common Chemistry |
| 195.57099999999994 g/mol | RDKit | |
| 195.0062615 g/mol | RDKit | |
| Boiling Point | 39-40 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C=1C=CC=C(Cl)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClF3N/c8-5-3-1-2-4(6(5)12)7(9,10)11/h1-3H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OTRRSPQJZRCMDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-6-(trifluoromethyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.9410000000000007 | RDKit |
| Molar Refractivity | 40.8664 | RDKit |
