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4-Hydroxy-7-(Trifluoromethyl)Quinoline
CAS: 322-97-4 | C10H6F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
322-97-4
Molecular Formula:
C10H6F3NO
Molecular Mass:
213.16 g/mol
Names and Synonyms:
4-Hydroxy-7-(Trifluoromethyl)Quinoline
4-Quinolinol, 7-(trifluoromethyl)-
7-(Trifluoromethyl)-4-quinolinol
7-Trifluoromethyl-4-quinolinol
4-Hydroxy-7-(trifluoromethyl)quinoline
7-Trifluoromethyl-4-hydroxyquinoline
NSC 77093
Identifiers:
SMILES:
O=c1cc[nH]c2cc(C(F)(F)F)ccc12
InChI:
InChI=1S/C10H6F3NO/c11-10(12,13)6-1-2-7-8(5-6)14-4-3-9(7)15/h1-5H,(H,14,15)
Key Properties
Melting Point
267.5 °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 | 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=C(O)C=CN=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6F3NO/c11-10(12,13)6-1-2-7-8(5-6)14-4-3-9(7)15/h1-5H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=OWPLFJSQLPTCHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 267.5 °C | CAS Common Chemistry |
| Name | 4-Hydroxy-7-(trifluoromethyl)quinoline | 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 | 49.570700000000016 | RDKit |
