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Molecule
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
Identifiers
CAS Registry Number
445-03-4
SMILES
Nc1ccc(Cl)cc1C(F)(F)F
InChI Key
CVINWVPRKDIGLL-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClF3N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2
Names and Synonyms
- 2-Trifluoromethyl-4-Chloroaniline Systematic Name
- Benzenamine, 4-chloro-2-(trifluoromethyl)- Synonym
- o-Toluidine, 4-chloro-α,α,α-trifluoro- Synonym
- 4-Chloro-2-(trifluoromethyl)benzenamine Synonym
- C.I. 37055 Synonym
- C.I. Azoic Diazo Component 17 Synonym
- Diazo Fast Scarlet VD Synonym
- Fast Scarlet Salt VD Synonym
- Fast Scarlet VD Salt Synonym
- Scarlet Salt NVD Synonym
- 1-Amino-4-chloro-2-trifluoromethylbenzene Synonym
- 4-Chloro-2-(trifluoromethyl)aniline Synonym
- 4-Chloro-α,α,α-trifluoro-o-toluidine Synonym
- 2-Amino-5-chlorobenzotrifluoride Synonym
- 2-Trifluoromethyl-4-chloroaniline Synonym
- 5-Chloro-2-aminotrifluorotoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.57 g/mol | CAS Common Chemistry |
| 195.57099999999997 g/mol | RDKit | |
| 195.571 g/mol | RDKit | |
| 195.568 g/mol | chempirical lib | |
| 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 |
| 2.941 | RDKit | |
| 2.73 | chempirical lib | |
| Molar Refractivity | 40.8664 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 | 76-77 °C @ 4-5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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MW = 195.57 g/mol. Edit any field — others recompute live.
Related
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