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7-Chloro-2-(Trifluoromethyl)-4-Quinolinol
CAS: 57124-20-6 | C10H5ClF3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57124-20-6
Molecular Formula:
C10H5ClF3NO
Molecular Mass:
247.60 g/mol
Names and Synonyms:
7-Chloro-2-(Trifluoromethyl)-4-Quinolinol
4-Quinolinol, 7-chloro-2-(trifluoromethyl)-
7-Chloro-2-(trifluoromethyl)-4-quinolinol
7-Chloro-4-hydroxy-2-trifluoromethylquinoline
Identifiers:
SMILES:
Oc1cc(C(F)(F)F)nc2cc(Cl)ccc12
InChI:
InChI=1S/C10H5ClF3NO/c11-5-1-2-6-7(3-5)15-9(4-8(6)16)10(12,13)14/h1-4H,(H,15,16)
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 | 247.60 g/mol | CAS Common Chemistry |
| 247.603 g/mol | RDKit | |
| 247.00117612 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=NC=2C=C(Cl)C=CC2C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H5ClF3NO/c11-5-1-2-6-7(3-5)15-9(4-8(6)16)10(12,13)14/h1-4H,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=ZJZPFKHDRYBYBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Chloro-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 | 3.6126000000000014 | RDKit |
| Molar Refractivity | 53.419800000000016 | RDKit |
