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6-Bromo-2-(Trifluoromethyl)-4-Quinolinol
CAS: 1701-22-0 | C10H5BrF3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1701-22-0
Molecular Formula:
C10H5BrF3NO
Molecular Mass:
292.05 g/mol
Names and Synonyms:
6-Bromo-2-(Trifluoromethyl)-4-Quinolinol
4-Quinolinol, 6-bromo-2-(trifluoromethyl)-
6-Bromo-2-(trifluoromethyl)-4-quinolinol
Identifiers:
SMILES:
Oc1cc(C(F)(F)F)nc2ccc(Br)cc12
InChI:
InChI=1S/C10H5BrF3NO/c11-5-1-2-7-6(3-5)8(16)4-9(15-7)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 | 292.05 g/mol | CAS Common Chemistry |
| 292.05400000000003 g/mol | RDKit | |
| 290.95066054000006 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=NC=2C=CC(Br)=CC2C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H5BrF3NO/c11-5-1-2-7-6(3-5)8(16)4-9(15-7)10(12,13)14/h1-4H,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=HIBGBUAHZUWVNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-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 | 3.721700000000001 | RDKit |
| Molar Refractivity | 56.109800000000014 | RDKit |
