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7-(Trifluoromethyl)Quinoline
CAS: 325-14-4 | C10H6F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
325-14-4
Molecular Formula:
C10H6F3N
Molecular Mass:
197.16 g/mol
Names and Synonyms:
7-(Trifluoromethyl)Quinoline
Quinoline, 7-(trifluoromethyl)-
7-(Trifluoromethyl)quinoline
Identifiers:
SMILES:
FC(F)(F)c1ccc2cccnc2c1
InChI:
InChI=1S/C10H6F3N/c11-10(12,13)8-4-3-7-2-1-5-14-9(7)6-8/h1-6H
Key Properties
Boiling Point
219-221 °C @ Press: 731 Torr
CAS Common Chemistry
Melting Point
66-68 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.16 g/mol | CAS Common Chemistry |
| 197.15900000000002 g/mol | RDKit | |
| 197.045233852 g/mol | RDKit | |
| Boiling Point | 219-221 °C @ Press: 731 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC=C2C=CC=NC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6F3N/c11-10(12,13)8-4-3-7-2-1-5-14-9(7)6-8/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=CMMSEFHVUYEEDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66-68 °C | CAS Common Chemistry |
| Name | 7-(Trifluoromethyl)quinoline | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 |
| LogP | 3.2536000000000014 | RDKit |
| Molar Refractivity | 46.745000000000026 | RDKit |
