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Molecule
1-Chloro-4-[(Trifluoromethyl)Thio]Benzene
CAS: 407-16-9 · C7H4ClF3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 407-16-9
- Molecular Formula
- C7H4ClF3S
- Molecular Mass
- 212.62 g/mol
Identifiers
CAS Registry Number
407-16-9
SMILES
FC(F)(F)Sc1ccc(Cl)cc1
InChI Key
ATFBQTUDGRJCNB-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClF3S/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H
Names and Synonyms
- 1-Chloro-4-[(Trifluoromethyl)Thio]Benzene Systematic Name
- Benzene, 1-chloro-4-[(trifluoromethyl)thio]- Synonym
- Sulfide, p-chlorophenyl trifluoromethyl Synonym
- 1-Chloro-4-[(trifluoromethyl)thio]benzene Synonym
- 1-Chloro-4-(trifluoromethylthio)benzene Synonym
- 4-Chlorophenyl trifluoromethyl sulfide Synonym
- p-Chlorophenyl trifluoromethyl sulfide Synonym
- 4-Chlorophenyl trifluoromethyl thioether Synonym
- (4-Chlorophenyl)(trifluoromethyl)sulfane Synonym
- 1-Chloro-4-(trifluoromethylsulfanyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.62 g/mol | CAS Common Chemistry |
| 212.62300000000002 g/mol | RDKit | |
| 212.623 g/mol | RDKit | |
| 214.506 g/mol | chempirical lib | |
| Boiling Point | 173-174 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)SC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClF3S/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=ATFBQTUDGRJCNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-4-[(trifluoromethyl)thio]benzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.951900000000001 | RDKit |
| 3.9519 | RDKit | |
| Molar Refractivity | 43.36400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 211.967433468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 212.62 g/mol. Edit any field — others recompute live.
