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8-Methyl-2-(Trifluoromethyl)-4-Quinolinol
CAS: 1701-19-5 | C11H8F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1701-19-5
Molecular Formula:
C11H8F3NO
Molecular Mass:
227.18 g/mol
Names and Synonyms:
8-Methyl-2-(Trifluoromethyl)-4-Quinolinol
4-Quinolinol, 8-methyl-2-(trifluoromethyl)-
8-Methyl-2-(trifluoromethyl)-4-quinolinol
Identifiers:
SMILES:
Cc1cccc2c(O)cc(C(F)(F)F)nc12
InChI:
InChI=1S/C11H8F3NO/c1-6-3-2-4-7-8(16)5-9(11(12,13)14)15-10(6)7/h2-5H,1H3,(H,15,16)
Key Properties
Melting Point
130-132 °C
CAS Common Chemistry
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 | 227.18 g/mol | CAS Common Chemistry |
| 227.18499999999995 g/mol | RDKit | |
| 227.055798536 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=NC2=C(C=CC=C2C)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H8F3NO/c1-6-3-2-4-7-8(16)5-9(11(12,13)14)15-10(6)7/h2-5H,1H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=HLPDICBGZTVELB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-132 °C | CAS Common Chemistry |
| Name | 8-Methyl-2-(trifluoromethyl)-4-quinolinol | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.267620000000001 | RDKit |
| Molar Refractivity | 53.146800000000006 | RDKit |
