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8-Fluoroquinoline
CAS: 394-68-3 | C9H6FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
394-68-3
Molecular Formula:
C9H6FN
Molecular Mass:
147.15 g/mol
Names and Synonyms:
8-Fluoroquinoline
Quinoline, 8-fluoro-
8-Fluoroquinoline
NSC 51786
Identifiers:
SMILES:
Fc1cccc2cccnc12
InChI:
InChI=1S/C9H6FN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H
Key Properties
Boiling Point
148 °C @ Press: 30 Torr
CAS Common Chemistry
Density
1.22 g/cm³
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 | 147.15 g/mol | CAS Common Chemistry |
| 147.15199999999996 g/mol | RDKit | |
| 147.048427412 g/mol | RDKit | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.215 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 148 °C @ Press: 30 Torr | CAS Common Chemistry |
| Canonical SMILES | FC=1C=CC=C2C=CC=NC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6FN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=RNAAXKYOTPSFGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 8-Fluoroquinoline | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.3739 | RDKit |
| Molar Refractivity | 41.70100000000002 | RDKit |
