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4-(Trifluoromethyl)Benzenecarbothioamide
CAS: 72505-21-6 | C8H6F3NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72505-21-6
Molecular Formula:
C8H6F3NS
Molecular Mass:
205.20 g/mol
Names and Synonyms:
4-(Trifluoromethyl)Benzenecarbothioamide
Benzenecarbothioamide, 4-(trifluoromethyl)-
4-(Trifluoromethyl)thiobenzamide
4-(Trifluoromethyl)benzenecarbothioamide
p-(Trifluoromethyl)thiobenzamide
4-(Trifluoromethyl)benzene-1-carbothioamide
4-(Trifluoromethyl)benzothioamide
Identifiers:
SMILES:
NC(=S)c1ccc(C(F)(F)F)cc1
InChI:
InChI=1S/C8H6F3NS/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13)
Key Properties
Melting Point
135-136 °C @ Solvent: Benzene
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 | 205.20 g/mol | CAS Common Chemistry |
| 205.20399999999995 g/mol | RDKit | |
| 205.017304852 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC=C(C=C1)C(=S)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F3NS/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=IPRFNMJROWWFBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135-136 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 4-(Trifluoromethyl)benzenecarbothioamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.3396 | RDKit |
| Molar Refractivity | 47.3314 | RDKit |
