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Molecule
6-Fluoro-2-Methylquinoline
CAS: 1128-61-6 · C10H8FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1128-61-6
- Molecular Formula
- C10H8FN
- Molecular Mass
- 161.18 g/mol
Identifiers
CAS Registry Number
1128-61-6
SMILES
Cc1ccc2cc(F)ccc2n1
InChI Key
GPIARMSVZOEZCV-UHFFFAOYSA-N
InChI
InChI=1S/C10H8FN/c1-7-2-3-8-6-9(11)4-5-10(8)12-7/h2-6H,1H3
Names and Synonyms
- 6-Fluoro-2-Methylquinoline Synonym
- Quinoline, 6-fluoro-2-methyl- Synonym
- Quinaldine, 6-fluoro- Synonym
- 6-Fluoro-2-methylquinoline Synonym
- 6-Fluoroquinaldine Synonym
- 2-Methyl-6-fluoroquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.18 g/mol | CAS Common Chemistry |
| 161.179 g/mol | RDKit | |
| Canonical SMILES | FC=1C=CC=2N=C(C=CC2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H8FN/c1-7-2-3-8-6-9(11)4-5-10(8)12-7/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GPIARMSVZOEZCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57-59 °C | CAS Common Chemistry |
| Name | 6-Fluoro-2-methylquinoline | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.6823200000000007 | RDKit |
| 2.6823 | RDKit | |
| Molar Refractivity | 46.43800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 161.064077476 g/mol | RDKit |
| Boiling Point | 123-126 °C @ 17 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 = 161.18 g/mol. Edit any field — others recompute live.
