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2-Trifluoromethyl-4-Chloroaniline
CAS: 445-03-4 | C7H5ClF3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
445-03-4
Molecular Formula:
C7H5ClF3N
Molecular Mass:
195.57 g/mol
Names and Synonyms:
2-Trifluoromethyl-4-Chloroaniline
Benzenamine, 4-chloro-2-(trifluoromethyl)-
o-Toluidine, 4-chloro-α,α,α-trifluoro-
4-Chloro-2-(trifluoromethyl)benzenamine
C.I. 37055
C.I. Azoic Diazo Component 17
Diazo Fast Scarlet VD
Fast Scarlet Salt VD
Fast Scarlet VD Salt
Scarlet Salt NVD
1-Amino-4-chloro-2-trifluoromethylbenzene
4-Chloro-2-(trifluoromethyl)aniline
4-Chloro-α,α,α-trifluoro-o-toluidine
2-Amino-5-chlorobenzotrifluoride
2-Trifluoromethyl-4-chloroaniline
5-Chloro-2-aminotrifluorotoluene
Identifiers:
SMILES:
Nc1ccc(Cl)cc1C(F)(F)F
InChI:
InChI=1S/C7H5ClF3N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2
Key Properties
Boiling Point
76-77 °C @ Press: 4-5 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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 | 195.57 g/mol | CAS Common Chemistry |
| 195.57099999999997 g/mol | RDKit | |
| 195.0062615 g/mol | RDKit | |
| Boiling Point | 76-77 °C @ Press: 4-5 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC(Cl)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClF3N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CVINWVPRKDIGLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Trifluoromethyl-4-chloroaniline | 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 |
