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6-(Trifluoromethyl)-3-Pyridinol
CAS: 216766-12-0 | C6H4F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
216766-12-0
Molecular Formula:
C6H4F3NO
Molecular Mass:
163.10 g/mol
Names and Synonyms:
6-(Trifluoromethyl)-3-Pyridinol
3-Pyridinol, 6-(trifluoromethyl)-
6-(Trifluoromethyl)-3-pyridinol
5-Hydroxy-2-trifluoromethylpyridine
6-Trifluoromethyl-3-hydroxypyridine
Identifiers:
SMILES:
Oc1ccc(C(F)(F)F)nc1
InChI:
InChI=1S/C6H4F3NO/c7-6(8,9)5-2-1-4(11)3-10-5/h1-3,11H
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 | 163.10 g/mol | CAS Common Chemistry |
| 163.098 g/mol | RDKit | |
| 163.024498408 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=NC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4F3NO/c7-6(8,9)5-2-1-4(11)3-10-5/h1-3,11H | CAS Common Chemistry |
| InChI Key | InChIKey=VFOBDHYPESAMAF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-(Trifluoromethyl)-3-pyridinol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| LogP | 1.8059999999999996 | RDKit |
| Molar Refractivity | 30.903799999999997 | RDKit |
