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Molecule
6-Fluoroquinoline
CAS: 396-30-5 · C9H6FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 396-30-5
- Molecular Formula
- C9H6FN
- Molecular Mass
- 147.15 g/mol
Identifiers
CAS Registry Number
396-30-5
SMILES
Fc1ccc2ncccc2c1
InChI Key
RMDCSDVIVXJELQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H6FN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H
Names and Synonyms
- 6-Fluoroquinoline Synonym
- Quinoline, 6-fluoro- Synonym
- 6-Fluoroquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.15 g/mol | CAS Common Chemistry |
| 147.152 g/mol | RDKit | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.200 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | FC=1C=CC2=NC=CC=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6FN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=RMDCSDVIVXJELQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-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 |
| 12.36 Ų | chempirical lib | |
| LogP | 2.3739 | RDKit |
| Molar Refractivity | 41.701000000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 147.048427412 g/mol | RDKit |
| Boiling Point | 124 °C @ 30 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 147.15 g/mol; density = 1.200 g/mL. Edit any field — others recompute live.
