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Molecule
3-Chloro-4-Trifluoromethylaniline
CAS: 445-13-6 · C7H5ClF3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 445-13-6
- Molecular Formula
- C7H5ClF3N
- Molecular Mass
- 195.57 g/mol
Identifiers
CAS Registry Number
445-13-6
SMILES
Nc1ccc(C(F)(F)F)c(Cl)c1
InChI Key
KZAMRRANXJVDCD-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClF3N/c8-6-3-4(12)1-2-5(6)7(9,10)11/h1-3H,12H2
Names and Synonyms
- 3-Chloro-4-Trifluoromethylaniline Systematic Name
- Benzenamine, 3-chloro-4-(trifluoromethyl)- Synonym
- p-Toluidine, 3-chloro-α,α,α-trifluoro- Synonym
- 3-Chloro-4-(trifluoromethyl)benzenamine Synonym
- 4-Amino-2-chlorobenzotrifluoride Synonym
- 3-Chloro-4-trifluoromethylaniline Synonym
- (3-Chloro-4-trifluoromethylphenyl)amine Synonym
- 3-Chloro-4-trifluoromethylbenzenamine 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 | |
| Boiling Point | 112-115 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC=C(N)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClF3N/c8-6-3-4(12)1-2-5(6)7(9,10)11/h1-3H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KZAMRRANXJVDCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-4-trifluoromethylaniline | 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 |
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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MW = 195.57 g/mol. Edit any field — others recompute live.
Related
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