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Molecule
4-Chloro-8-(Trifluoromethyl)Quinoline
CAS: 23779-97-7 · C10H5ClF3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23779-97-7
- Molecular Formula
- C10H5ClF3N
- Molecular Mass
- 231.60 g/mol
Identifiers
CAS Registry Number
23779-97-7
SMILES
FC(F)(F)c1cccc2c(Cl)ccnc12
InChI Key
LINGICLAECZKAW-UHFFFAOYSA-N
InChI
InChI=1S/C10H5ClF3N/c11-8-4-5-15-9-6(8)2-1-3-7(9)10(12,13)14/h1-5H
Names and Synonyms
- 4-Chloro-8-(Trifluoromethyl)Quinoline Systematic Name
- 4-Chloro-8-(trifluoromethyl)quinoline Synonym
- Quinoline, 4-chloro-8-(trifluoromethyl)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.60 g/mol | CAS Common Chemistry |
| 231.60399999999998 g/mol | RDKit | |
| 231.604 g/mol | RDKit | |
| 231.601 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=CC=CC2=C(Cl)C=CN=C21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H5ClF3N/c11-8-4-5-15-9-6(8)2-1-3-7(9)10(12,13)14/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=LINGICLAECZKAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 4-Chloro-8-(trifluoromethyl)quinoline | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.907000000000001 | RDKit |
| 3.907 | RDKit | |
| Molar Refractivity | 51.75500000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 231.0062615 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
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60
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 231.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H5ClF3N.
