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Molecule
2-Chloro-5-(Trifluoromethyl)Aniline
CAS: 121-50-6 · C7H5ClF3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 121-50-6
- Molecular Formula
- C7H5ClF3N
- Molecular Mass
- 195.57 g/mol
Identifiers
CAS Registry Number
121-50-6
SMILES
Nc1cc(C(F)(F)F)ccc1Cl
InChI Key
VKTTYIXIDXWHKW-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClF3N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2
Names and Synonyms
- 2-Chloro-5-(Trifluoromethyl)Aniline Synonym
- Benzenamine, 2-chloro-5-(trifluoromethyl)- Synonym
- m-Toluidine, 6-chloro-α,α,α-trifluoro- Synonym
- 2-Chloro-5-(trifluoromethyl)benzenamine Synonym
- 3-Amino-4-chlorobenzotrifluoride Synonym
- 3-Amino-4-chloro-α,α,α-trifluorotoluene Synonym
- Azoene Fast Orange RD Salt Synonym
- 4-Chloro-3-aminobenzotrifluoride Synonym
- 2-Chloro-5-(trifluoromethyl)aniline Synonym
- 6-Chloro-α,α,α-trifluoro-m-toluidine Synonym
- Daito Orange Salt RD Synonym
- Fast Orange RD Salt Synonym
- Fast Orange Salt RD Synonym
- Fast Orange Salt RDA Synonym
- Fast Orange Salt RDN Synonym
- Hiltosal Fast Orange RD Salt Synonym
- Orange Salt NRD Synonym
- Sanyo Fast Orange Salt RD Synonym
- α,α,α-Trifluoro-6-chloro-m-toluidine Synonym
- 6-Chloro-3-(trifluoromethyl)aniline Synonym
- NSC 10318 Synonym
- (2-Chloro-5-trifluoromethylphenyl)amine Synonym
- 1-Amino-2-chloro-5-trifluoromethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.57 g/mol | CAS Common Chemistry |
| 195.57100000000003 g/mol | RDKit | |
| 195.571 g/mol | RDKit | |
| 195.568 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=CC=C(Cl)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClF3N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VKTTYIXIDXWHKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-5-(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 | 82-83 °C @ 9-10 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.
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MW = 195.57 g/mol. Edit any field — others recompute live.
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