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4,5,7-Trichloro-2-(Trifluoromethyl)Quinoline
CAS: 175203-41-5 | C10H3Cl3F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175203-41-5
Molecular Formula:
C10H3Cl3F3N
Molecular Weight:
300.494 g/mol
Names and Synonyms:
4,5,7-Trichloro-2-(Trifluoromethyl)Quinoline
Quinoline, 4,5,7-trichloro-2-(trifluoromethyl)-
4,5,7-Trichloro-2-trifluoromethylquinoline
4,5,7-Trichloro-2-(trifluoromethyl)quinoline
Identifiers:
SMILES:
FC(F)(F)c1cc(Cl)c2c(Cl)cc(Cl)cc2n1
InChI:
InChI=1S/C10H3Cl3F3N/c11-4-1-5(12)9-6(13)3-8(10(14,15)16)17-7(9)2-4/h1-3H
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 |
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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 | 300.494 g/mol | RDKit |
| Exact | Exact Molecular Weight | 298.92831679600005 g/mol | RDKit |
| Heavy | Heavy Atom Count | 17 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 12.89 Ų | RDKit |
| Physical Properties | LogP | 5.213800000000001 | RDKit |
| molecular_mass | 300.49 g/mol | Legacy Database | |
| cas-canonical-smile | FC(F)(F)C1=NC=2C=C(Cl)C=C(Cl)C2C(Cl)=C1 | Legacy Database | |
| cas-inchi | InChI=1S/C10H3Cl3F3N/c11-4-1-5(12)9-6(13)3-8(10(14,15)16)17-7(9)2-4/h1-3H | Legacy Database | |
| cas-inchi-key | InChIKey=LJFUUVXYSQLASW-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 4,5,7-Trichloro-2-(trifluoromethyl)quinoline | Legacy Database | |
| Molar | Molar Refractivity | 61.775000000000006 | RDKit |
