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4-[(Trifluoromethyl)Thio]Benzenemethanol
CAS: 56456-52-1 | C8H7F3OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56456-52-1
Molecular Formula:
C8H7F3OS
Molecular Mass:
208.20 g/mol
Names and Synonyms:
4-[(Trifluoromethyl)Thio]Benzenemethanol
Benzenemethanol, 4-[(trifluoromethyl)thio]-
4-[(Trifluoromethyl)thio]benzenemethanol
4-[(Trifluoromethyl)thio]benzyl alcohol
[4-(Trifluoromethylsulfanyl)phenyl]methanol
[4-[(Trifluoromethyl)sulfanyl]phenyl]methanol
Identifiers:
SMILES:
OCc1ccc(SC(F)(F)F)cc1
InChI:
InChI=1S/C8H7F3OS/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2
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 | 208.20 g/mol | CAS Common Chemistry |
| 208.20399999999998 g/mol | RDKit | |
| 208.016970504 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)SC1=CC=C(C=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H7F3OS/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KCWQNXIWNNTUIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[(Trifluoromethyl)thio]benzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.790800000000001 | RDKit |
| Molar Refractivity | 44.276800000000016 | RDKit |
