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Molecule
[(Trifluoromethyl)Thio]Benzene
CAS: 456-56-4 · C7H5F3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 456-56-4
- Molecular Formula
- C7H5F3S
- Molecular Mass
- 178.18 g/mol
Identifiers
CAS Registry Number
456-56-4
SMILES
FC(F)(F)Sc1ccccc1
InChI Key
YQQKTCBMKQQOSM-UHFFFAOYSA-N
InChI
InChI=1S/C7H5F3S/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- [(Trifluoromethyl)Thio]Benzene Common Name
- Benzene, [(trifluoromethyl)thio]- Synonym
- Sulfide, phenyl trifluoromethyl Synonym
- [(Trifluoromethyl)thio]benzene Synonym
- Phenyl trifluoromethyl sulfide Synonym
- Trifluoromethyl phenyl thioether Synonym
- Phenyl trifluoromethyl thioether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.18 g/mol | CAS Common Chemistry |
| 178.17800000000003 g/mol | RDKit | |
| 178.178 g/mol | RDKit | |
| 180.064 g/mol | chempirical lib | |
| Boiling Point | 140-142 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)SC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F3S/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=YQQKTCBMKQQOSM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [(Trifluoromethyl)thio]benzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.2985000000000015 | RDKit |
| 3.2985 | RDKit | |
| Molar Refractivity | 38.35400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 178.00640582 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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
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MW = 178.18 g/mol. Edit any field — others recompute live.
