Back to Search
Benzenamine, 4-(Trifluoromethyl)-, Hydrochloride (1:1)
CAS: 90774-69-9 | C7H7ClF3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90774-69-9
Molecular Formula:
C7H7ClF3N
Molecular Mass:
197.59 g/mol
Names and Synonyms:
Benzenamine, 4-(Trifluoromethyl)-, Hydrochloride (1:1)
Benzenamine, 4-(trifluoromethyl)-, hydrochloride (1:1)
Benzenamine, 4-(trifluoromethyl)-, hydrochloride
4-(Trifluoromethyl)aniline hydrochloride
p-(Trifluoromethyl)anilinium chloride
p-(Trifluoromethyl)aniline hydrochloride
Identifiers:
SMILES:
Cl.Nc1ccc(C(F)(F)F)cc1
InChI:
InChI=1S/C7H6F3N.ClH/c8-7(9,10)5-1-3-6(11)4-2-5;/h1-4H,11H2;1H
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 |
|---|
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 | 197.59 g/mol | CAS Common Chemistry |
| 197.58699999999996 g/mol | RDKit | |
| 197.021911564 g/mol | RDKit | |
| Canonical SMILES | Cl.FC(F)(F)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F3N.ClH/c8-7(9,10)5-1-3-6(11)4-2-5;/h1-4H,11H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=CZGDYZDUMJDQSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenamine, 4-(trifluoromethyl)-, hydrochloride (1:1) | 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 | 2.7094000000000005 | RDKit |
| Molar Refractivity | 43.10440000000001 | RDKit |
