Back to Search
Molecule
3-Chloro-4-[(Trifluoromethyl)Thio]Benzenamine
CAS: 64628-74-6 · C7H5ClF3NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 64628-74-6
- Molecular Formula
- C7H5ClF3NS
- Molecular Mass
- 227.64 g/mol
Identifiers
CAS Registry Number
64628-74-6
SMILES
Nc1ccc(SC(F)(F)F)c(Cl)c1
InChI Key
BLOPJEJSRKMVSU-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClF3NS/c8-5-3-4(12)1-2-6(5)13-7(9,10)11/h1-3H,12H2
Names and Synonyms
- 3-Chloro-4-[(Trifluoromethyl)Thio]Benzenamine Synonym
- Benzenamine, 3-chloro-4-[(trifluoromethyl)thio]- Synonym
- 3-Chloro-4-[(trifluoromethyl)thio]benzenamine Synonym
- 3-Chloro-4-(trifluoromethylthio)aniline Synonym
- 3-Chloro-4-[(trifluoromethyl)sulfanyl]aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.64 g/mol | CAS Common Chemistry |
| 227.63799999999998 g/mol | RDKit | |
| 227.638 g/mol | RDKit | |
| 227.628 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)SC1=CC=C(N)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClF3NS/c8-5-3-4(12)1-2-6(5)13-7(9,10)11/h1-3H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BLOPJEJSRKMVSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-4-[(trifluoromethyl)thio]benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.5341000000000005 | RDKit |
| 3.5341 | RDKit | |
| 3.33 | chempirical lib | |
| Molar Refractivity | 47.77640000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 226.9783325 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 227.64 g/mol. Edit any field — others recompute live.
