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Molecule
4,5,7-Trichloro-2-(Trifluoromethyl)Quinoline
CAS: 175203-41-5 · C10H3Cl3F3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175203-41-5
- Molecular Formula
- C10H3Cl3F3N
- Molecular Mass
- 300.49 g/mol
Identifiers
CAS Registry Number
175203-41-5
SMILES
FC(F)(F)c1cc(Cl)c2c(Cl)cc(Cl)cc2n1
InChI Key
LJFUUVXYSQLASW-UHFFFAOYSA-N
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
Names and Synonyms
- 4,5,7-Trichloro-2-(Trifluoromethyl)Quinoline Systematic Name
- Quinoline, 4,5,7-trichloro-2-(trifluoromethyl)- Synonym
- 4,5,7-Trichloro-2-(trifluoromethyl)quinoline Synonym
- 4,5,7-Trichloro-2-trifluoromethylquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.49 g/mol | CAS Common Chemistry |
| 300.494 g/mol | RDKit | |
| 300.485 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=NC=2C=C(Cl)C=C(Cl)C2C(Cl)=C1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=LJFUUVXYSQLASW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,5,7-Trichloro-2-(trifluoromethyl)quinoline | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 5.213800000000001 | RDKit |
| 5.2138 | RDKit | |
| Molar Refractivity | 61.775000000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 298.92831679600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 300.49 g/mol. Edit any field — others recompute live.
