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Molecule
4-Chloro-2,8-Bis(Trifluoromethyl)Quinoline
CAS: 83012-13-9 · C11H4ClF6N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 83012-13-9
- Molecular Formula
- C11H4ClF6N
- Molecular Mass
- 299.60 g/mol
Identifiers
CAS Registry Number
83012-13-9
SMILES
FC(F)(F)c1cc(Cl)c2cccc(C(F)(F)F)c2n1
InChI Key
ZSQOESPYYNJBCZ-UHFFFAOYSA-N
InChI
InChI=1S/C11H4ClF6N/c12-7-4-8(11(16,17)18)19-9-5(7)2-1-3-6(9)10(13,14)15/h1-4H
Names and Synonyms
- 4-Chloro-2,8-Bis(Trifluoromethyl)Quinoline Synonym
- Quinoline, 4-chloro-2,8-bis(trifluoromethyl)- Synonym
- 4-Chloro-2,8-bis(trifluoromethyl)quinoline Synonym
- 2,8-Bis(trifluoromethyl)-4-chloroquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 299.60 g/mol | CAS Common Chemistry |
| 299.601 g/mol | RDKit | |
| 299.598 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=NC2=C(C=CC=C2C(F)(F)F)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H4ClF6N/c12-7-4-8(11(16,17)18)19-9-5(7)2-1-3-6(9)10(13,14)15/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=ZSQOESPYYNJBCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45-46 °C | CAS Common Chemistry |
| Name | 4-Chloro-2,8-bis(trifluoromethyl)quinoline | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 4.9258000000000015 | RDKit |
| 4.9258 | RDKit | |
| Molar Refractivity | 56.757000000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 298.993646128 g/mol | RDKit |
| Boiling Point | 148-152 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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
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MW = 299.60 g/mol. Edit any field — others recompute live.
