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6-(Trifluoromethyl)-4-Quinolinol
CAS: 49713-51-1 | C10H6F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
49713-51-1
Molecular Formula:
C10H6F3NO
Molecular Mass:
213.16 g/mol
Names and Synonyms:
6-(Trifluoromethyl)-4-Quinolinol
4-Quinolinol, 6-(trifluoromethyl)-
6-(Trifluoromethyl)-4-quinolinol
4-Hydroxy-6-(trifluoromethyl)quinoline
Identifiers:
SMILES:
O=c1cc[nH]c2ccc(C(F)(F)F)cc12
InChI:
InChI=1S/C10H6F3NO/c11-10(12,13)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 |
|---|
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 | 213.16 g/mol | CAS Common Chemistry |
| 213.15799999999996 g/mol | RDKit | |
| 213.040148472 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC2=NC=CC(O)=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6F3NO/c11-10(12,13)6-1-2-8-7(5-6)9(15)3-4-14-8/h1-5H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=CEIVPELVRVTMJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-(Trifluoromethyl)-4-quinolinol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 32.86 Ų | RDKit |
| LogP | 2.5469 | RDKit |
| Molar Refractivity | 49.5707 | RDKit |
