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3-[(Trifluoromethyl)Thio]Benzenamine
CAS: 369-68-6 | C7H6F3NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
369-68-6
Molecular Formula:
C7H6F3NS
Molecular Mass:
193.19 g/mol
Names and Synonyms:
3-[(Trifluoromethyl)Thio]Benzenamine
Benzenamine, 3-[(trifluoromethyl)thio]-
Aniline, m-[(trifluoromethyl)thio]-
3-[(Trifluoromethyl)thio]benzenamine
m-(Trifluoromethylthio)aniline
3-Trifluoromethylthioaniline
3-Aminophenyl trifluoromethyl sulfide
(3-((Trifluoromethyl)thio)phenyl)amine
3-(Trifluoromethylthio)benzenamine
3-Trifluoromethylsulfanylaniline
Identifiers:
SMILES:
Nc1cccc(SC(F)(F)F)c1
InChI:
InChI=1S/C7H6F3NS/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4H,11H2
Key Properties
Boiling Point
108-110 °C @ Press: 5 Torr
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 | 193.19 g/mol | CAS Common Chemistry |
| 193.19299999999998 g/mol | RDKit | |
| 193.017304852 g/mol | RDKit | |
| Boiling Point | 108-110 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)SC1=CC=CC(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F3NS/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DENPAKQJZNDKEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[(Trifluoromethyl)thio]benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.880700000000001 | RDKit |
| Molar Refractivity | 42.766400000000004 | RDKit |
