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4-Chloro-2-(Trifluoromethoxy)Benzenamine
CAS: 175205-77-3 | C7H5ClF3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175205-77-3
Molecular Formula:
C7H5ClF3NO
Molecular Mass:
211.57 g/mol
Names and Synonyms:
4-Chloro-2-(Trifluoromethoxy)Benzenamine
Benzenamine, 4-chloro-2-(trifluoromethoxy)-
4-Chloro-2-(trifluoromethoxy)benzenamine
4-Chloro-2-trifluoromethoxyaniline
4-Chloro-2-(trifluoromethoxy)phenylamine
2-Trifluoromethoxy-4-chloroaniline
Identifiers:
SMILES:
Nc1ccc(Cl)cc1OC(F)(F)F
InChI:
InChI=1S/C7H5ClF3NO/c8-4-1-2-5(12)6(3-4)13-7(9,10)11/h1-3H,12H2
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 |
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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 | 211.57 g/mol | CAS Common Chemistry |
| 211.56999999999996 g/mol | RDKit | |
| 211.00117612 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)OC1=CC(Cl)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClF3NO/c8-4-1-2-5(12)6(3-4)13-7(9,10)11/h1-3H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UCFTYLMKCJPWBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-2-(trifluoromethoxy)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 2.8208 | RDKit |
| Molar Refractivity | 42.547399999999996 | RDKit |
