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2,8-Bis(Trifluoromethyl)-4-Hydroxyquinoline
CAS: 35853-41-9 | C11H5F6NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35853-41-9
Molecular Formula:
C11H5F6NO
Molecular Mass:
281.15 g/mol
Names and Synonyms:
2,8-Bis(Trifluoromethyl)-4-Hydroxyquinoline
4-Quinolinol, 2,8-bis(trifluoromethyl)-
2,8-Bis(trifluoromethyl)-4-quinolinol
2,8-Bis(trifluoromethyl)-4-hydroxyquinoline
2,8-Bis(Trifluoromethyl)-4-quinolinol
4-Hydroxy-2,8-bis(trifluoromethyl)quinoline
Identifiers:
SMILES:
Oc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChI:
InChI=1S/C11H5F6NO/c12-10(13,14)6-3-1-2-5-7(19)4-8(11(15,16)17)18-9(5)6/h1-4H,(H,18,19)
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 | 281.15 g/mol | CAS Common Chemistry |
| 281.155 g/mol | RDKit | |
| 281.0275331 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=NC2=C(C=CC=C2C(F)(F)F)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H5F6NO/c12-10(13,14)6-3-1-2-5-7(19)4-8(11(15,16)17)18-9(5)6/h1-4H,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=JIWHKBAFGFPZKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,8-Bis(trifluoromethyl)-4-hydroxyquinoline | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| LogP | 3.9780000000000015 | RDKit |
| Molar Refractivity | 53.41180000000001 | RDKit |
