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6-(Trifluoromethoxy)-4-Quinolinol
CAS: 175203-87-9 | C10H6F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175203-87-9
Molecular Formula:
C10H6F3NO2
Molecular Weight:
229.15699999999995 g/mol
Names and Synonyms:
6-(Trifluoromethoxy)-4-Quinolinol
6-(Trifluoromethoxy)-4-quinolinol
6-Trifluoromethoxyquinolin-4-ol
4-Quinolinol, 6-(trifluoromethoxy)-
Identifiers:
SMILES:
O=c1cc[nH]c2ccc(OC(F)(F)F)cc12
InChI:
InChI=1S/C10H6F3NO2/c11-10(12,13)16-6-1-2-8-7(5-6)9(15)3-4-14-8/h1-5H,(H,14,15)
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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 229.15699999999995 g/mol | RDKit |
| Exact | Exact Molecular Weight | 229.035063092 g/mol | RDKit |
| Heavy | Heavy Atom Count | 16 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 42.09 Ų | RDKit |
| Physical Properties | LogP | 2.4267000000000003 | RDKit |
| molecular_mass | 229.16 g/mol | Legacy Database | |
| cas-canonical-smile | FC(F)(F)OC=1C=CC2=NC=CC(O)=C2C1 | Legacy Database | |
| cas-inchi | InChI=1S/C10H6F3NO2/c11-10(12,13)16-6-1-2-8-7(5-6)9(15)3-4-14-8/h1-5H,(H,14,15) | Legacy Database | |
| cas-inchi-key | InChIKey=LFCAVZDSLWEEOX-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 6-(Trifluoromethoxy)-4-quinolinol | Legacy Database | |
| Molar | Molar Refractivity | 51.2517 | RDKit |
