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4-Chloro-6-Methyl-5-Nitro-2-(Trifluoromethyl)Quinoline
CAS: 175203-61-9 | C11H6ClF3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175203-61-9
Molecular Formula:
C11H6ClF3N2O2
Molecular Weight:
290.62800000000004 g/mol
Names and Synonyms:
4-Chloro-6-Methyl-5-Nitro-2-(Trifluoromethyl)Quinoline
4-Chloro-6-methyl-5-nitro-2-(trifluoromethyl)quinoline
Quinoline, 4-chloro-6-methyl-5-nitro-2-(trifluoromethyl)-
Identifiers:
SMILES:
Cc1ccc2nc(C(F)(F)F)cc(Cl)c2c1[N+](=O)[O-]
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 290.62800000000004 g/mol | RDKit |
| Exact | Exact Molecular Weight | 290.00698977199994 g/mol | RDKit |
| Heavy | Heavy Atom Count | 19 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 56.03 Ų | RDKit |
| Physical Properties | LogP | 4.123620000000001 | RDKit |
| molecular_mass | 290.63 g/mol | Legacy Database | |
| cas-canonical-smile | O=N(=O)C1=C2C(Cl)=CC(=NC2=CC=C1C)C(F)(F)F | Legacy Database | |
| cas-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 | Legacy Database | |
| cas-inchi-key | InChIKey=AONWLLRFRJIKFS-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 4-Chloro-6-methyl-5-nitro-2-(trifluoromethyl)quinoline | Legacy Database | |
| Molar | Molar Refractivity | 63.1464 | RDKit |
