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Molecule
4-Chloro-6-Methyl-5-Nitro-2-(Trifluoromethyl)Quinoline
CAS: 175203-61-9 · C11H6ClF3N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175203-61-9
- Molecular Formula
- C11H6ClF3N2O2
- Molecular Mass
- 290.63 g/mol
Identifiers
CAS Registry Number
175203-61-9
SMILES
Cc1ccc2nc(C(F)(F)F)cc(Cl)c2c1[N+](=O)[O-]
InChI Key
AONWLLRFRJIKFS-UHFFFAOYSA-N
InChI
InChI=1S/C11H6ClF3N2O2/c1-5-2-3-7-9(10(5)17(18)19)6(12)4-8(16-7)11(13,14)15/h2-4H,1H3
Names and Synonyms
- 4-Chloro-6-Methyl-5-Nitro-2-(Trifluoromethyl)Quinoline Systematic Name
- Quinoline, 4-chloro-6-methyl-5-nitro-2-(trifluoromethyl)- Synonym
- 4-Chloro-6-methyl-5-nitro-2-(trifluoromethyl)quinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.63 g/mol | CAS Common Chemistry |
| 290.62800000000004 g/mol | RDKit | |
| 290.628 g/mol | RDKit | |
| 290.625 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=C2C(Cl)=CC(=NC2=CC=C1C)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C11H6ClF3N2O2/c1-5-2-3-7-9(10(5)17(18)19)6(12)4-8(16-7)11(13,14)15/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AONWLLRFRJIKFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-6-methyl-5-nitro-2-(trifluoromethyl)quinoline | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.03 Ų | RDKit |
| 50.66 Ų | chempirical lib | |
| LogP | 4.123620000000001 | RDKit |
| 4.1236 | RDKit | |
| Molar Refractivity | 63.1464 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 290.00698977199994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 290.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H6ClF3N2O2.
