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2-[(Trifluoromethyl)Thio]Benzenamine
CAS: 347-55-7 | C7H6F3NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
347-55-7
Molecular Formula:
C7H6F3NS
Molecular Mass:
193.19 g/mol
Names and Synonyms:
2-[(Trifluoromethyl)Thio]Benzenamine
Benzenamine, 2-[(trifluoromethyl)thio]-
Aniline, o-[(trifluoromethyl)thio]-
2-[(Trifluoromethyl)thio]benzenamine
2-[(Trifluoromethyl)thio]aniline
Identifiers:
SMILES:
Nc1ccccc1SC(F)(F)F
InChI:
InChI=1S/C7H6F3NS/c8-7(9,10)12-6-4-2-1-3-5(6)11/h1-4H,11H2
Key Properties
Boiling Point
70-72 °C @ Press: 7 Torr
CAS Common Chemistry
Melting Point
30-31 °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 | 193.19 g/mol | CAS Common Chemistry |
| 193.19299999999996 g/mol | RDKit | |
| 193.017304852 g/mol | RDKit | |
| 193.193 g/mol | RDKit | |
| 193.186 g/mol | chempirical lib | |
| Boiling Point | 70-72 °C @ Press: 7 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)SC=1C=CC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F3NS/c8-7(9,10)12-6-4-2-1-3-5(6)11/h1-4H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HIPLFBJHUALLRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30-31 °C | CAS Common Chemistry |
| Name | 2-[(Trifluoromethyl)thio]benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | chempirical lib | |
| Hydrogen Bond Donors | 1 | RDKit |
| 2 | chempirical lib | |
| Rotatable Bonds | 1 | RDKit |
| 2 | chempirical lib | |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| 51.32 Ų | chempirical lib | |
| LogP | 2.8807 | RDKit |
| 2.77 | chempirical lib | |
| Molar Refractivity | 42.7664 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib |
Related Molecules
Other compounds with formula C7H6F3NS
