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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
Names and Synonyms:
3-Chloro-4-Trifluoromethylaniline
Benzenamine, 3-chloro-4-(trifluoromethyl)-
p-Toluidine, 3-chloro-α,α,α-trifluoro-
3-Chloro-4-(trifluoromethyl)benzenamine
4-Amino-2-chlorobenzotrifluoride
3-Chloro-4-trifluoromethylaniline
(3-Chloro-4-trifluoromethylphenyl)amine
3-Chloro-4-trifluoromethylbenzenamine
Identifiers:
SMILES:
Nc1ccc(C(F)(F)F)c(Cl)c1
InChI:
InChI=1S/C7H5ClF3N/c8-6-3-4(12)1-2-5(6)7(9,10)11/h1-3H,12H2
Key Properties
Boiling Point
112-115 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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 |
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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 |
| 195.57100000000003 g/mol | RDKit | |
| 195.0062615 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 40.866400000000006 | RDKit |
