Back to Search
Benzenethiol, 2-Amino-4-(Trifluoromethyl)-, Hydrochloride (1:1)
CAS: 4274-38-8 | C7H7ClF3NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4274-38-8
Molecular Formula:
C7H7ClF3NS
Molecular Mass:
229.65 g/mol
Names and Synonyms:
Benzenethiol, 2-Amino-4-(Trifluoromethyl)-, Hydrochloride (1:1)
Benzenethiol, 2-amino-4-(trifluoromethyl)-, hydrochloride (1:1)
p-Toluenethiol, 2-amino-α,α,α-trifluoro-, hydrochloride
Benzenethiol, 2-amino-4-(trifluoromethyl)-, hydrochloride
3-Amino-4-mercaptobenzotrifluoride hydrochloride
4-Trifluoromethyl-2-aminothiophenol hydrochloride
2-Amino-4-(trifluoromethyl)benzenethiol hydrochloride
2-Amino-4-(trifluoromethyl)benzene-1-thiol hydrochloride
Identifiers:
SMILES:
Cl.Nc1cc(C(F)(F)F)ccc1S
InChI:
InChI=1S/C7H6F3NS.ClH/c8-7(9,10)4-1-2-6(12)5(11)3-4;/h1-3,12H,11H2;1H
Key Properties
Melting Point
200-202 °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 |
|---|
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 | 229.65 g/mol | CAS Common Chemistry |
| 229.654 g/mol | RDKit | |
| 228.993982564 g/mol | RDKit | |
| Canonical SMILES | Cl.FC(F)(F)C1=CC=C(S)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F3NS.ClH/c8-7(9,10)4-1-2-6(12)5(11)3-4;/h1-3,12H,11H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=FIAGYDIJZOWVAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200-202 °C | CAS Common Chemistry |
| Name | Benzenethiol, 2-amino-4-(trifluoromethyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.9981000000000004 | RDKit |
| Molar Refractivity | 50.356400000000015 | RDKit |
