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4-Chloro-3-(Trifluoromethyl)Aniline
CAS: 320-51-4 | C7H5ClF3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 320-51-4
- Molecular Formula
- C7H5ClF3N
- Molecular Mass
- 195.57 g/mol
Identifiers
CAS Registry Number
320-51-4
SMILES
Nc1ccc(Cl)c(C(F)(F)F)c1
InChI Key
ASPDJZINBYYZRU-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClF3N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2
Names and Synonyms
- 4-Chloro-3-(Trifluoromethyl)Aniline Systematic Name
- Benzenamine, 4-chloro-3-(trifluoromethyl)- Synonym
- m-Toluidine, 4-chloro-α,α,α-trifluoro- Synonym
- 4-Chloro-3-(trifluoromethyl)benzenamine Synonym
- 4-Chloro-3-(trifluoromethyl)aniline Synonym
- 3-(Trifluoromethyl)-4-chloroaniline Synonym
- 4-Chloro-α,α,α-trifluoro-m-toluidine Synonym
- 5-Amino-2-chlorobenzotrifluoride Synonym
- 3-Amino-6-chlorobenzotrifluoride Synonym
- NSC 61405 Synonym
- (4-Chloro-3-trifluoromethylphenyl)amine Synonym
- 2-Chloro-5-aminobenzotrifluoride Synonym
- 3-Trifluoromethyl-4-chlorophenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.57 g/mol | CAS Common Chemistry |
| 195.571 g/mol | RDKit | |
| 195.568 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=CC(N)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClF3N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ASPDJZINBYYZRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36-37 °C | CAS Common Chemistry |
| Name | 4-Chloro-3-(trifluoromethyl)aniline | 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 |
| 2.941 | RDKit | |
| 2.73 | chempirical lib | |
| Molar Refractivity | 40.866400000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 195.0062615 g/mol | RDKit |
| Boiling Point | 132 °C @ 27 Torr | CAS Common Chemistry |
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
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