Back to Search
Molecule
5-Fluoro-2-(Trifluoromethyl)Benzenemethanol
CAS: 238742-82-0 · C8H6F4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 238742-82-0
- Molecular Formula
- C8H6F4O
- Molecular Mass
- 194.13 g/mol
Identifiers
CAS Registry Number
238742-82-0
SMILES
OCc1cc(F)ccc1C(F)(F)F
InChI Key
AGVUJWYLCSOJDS-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F4O/c9-6-1-2-7(8(10,11)12)5(3-6)4-13/h1-3,13H,4H2
Names and Synonyms
- 5-Fluoro-2-(Trifluoromethyl)Benzenemethanol Systematic Name
- Benzenemethanol, 5-fluoro-2-(trifluoromethyl)- Synonym
- 5-Fluoro-2-(trifluoromethyl)benzenemethanol Synonym
- 2-Trifluoromethyl-5-fluorobenzyl alcohol Synonym
- [5-Fluoro-2-(trifluoromethyl)phenyl]methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.13 g/mol | CAS Common Chemistry |
| 194.12699999999995 g/mol | RDKit | |
| 194.127 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C(=C1)CO)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F4O/c9-6-1-2-7(8(10,11)12)5(3-6)4-13/h1-3,13H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AGVUJWYLCSOJDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Fluoro-2-(trifluoromethyl)benzenemethanol | 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 | 20.23 Ų | RDKit |
| LogP | 2.3368 | RDKit |
| Molar Refractivity | 37.32480000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 194.035477692 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 = 194.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6F4O.
