Back to Search
Molecule
4-Chloro-6-Methyl-2-(Trifluoromethyl)Quinoline
CAS: 1701-26-4 · C11H7ClF3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1701-26-4
- Molecular Formula
- C11H7ClF3N
- Molecular Mass
- 245.63 g/mol
Identifiers
CAS Registry Number
1701-26-4
SMILES
Cc1ccc2nc(C(F)(F)F)cc(Cl)c2c1
InChI Key
ZLSXNETUGWRDSH-UHFFFAOYSA-N
InChI
InChI=1S/C11H7ClF3N/c1-6-2-3-9-7(4-6)8(12)5-10(16-9)11(13,14)15/h2-5H,1H3
Names and Synonyms
- 4-Chloro-6-Methyl-2-(Trifluoromethyl)Quinoline Systematic Name
- Quinoline, 4-chloro-6-methyl-2-(trifluoromethyl)- Synonym
- 4-Chloro-6-methyl-2-(trifluoromethyl)quinoline Synonym
- NSC 128775 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.63 g/mol | CAS Common Chemistry |
| 245.631 g/mol | RDKit | |
| 245.628 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=NC=2C=CC(=CC2C(Cl)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H7ClF3N/c1-6-2-3-9-7(4-6)8(12)5-10(16-9)11(13,14)15/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZLSXNETUGWRDSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66-68 °C | CAS Common Chemistry |
| Name | 4-Chloro-6-methyl-2-(trifluoromethyl)quinoline | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 4.215420000000001 | RDKit |
| 4.2154 | RDKit | |
| Molar Refractivity | 56.49200000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 245.021911564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 245.63 g/mol. Edit any field — others recompute live.
