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Molecule
2,6-Dimethylquinoline
CAS: 877-43-0 · C11H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 877-43-0
- Molecular Formula
- C11H11N
- Molecular Mass
- 157.22 g/mol
Identifiers
CAS Registry Number
877-43-0
SMILES
Cc1ccc2nc(C)ccc2c1
InChI Key
JJPSZKIOGBRMHK-UHFFFAOYSA-N
InChI
InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3
Names and Synonyms
- 2,6-Dimethylquinoline Systematic Name
- Quinoline, 2,6-dimethyl- Synonym
- 2,6-Dimethylquinoline Synonym
- 6-Methylquinaldine Synonym
- p-Toluquinaldine Synonym
- NSC 1782 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.22 g/mol | CAS Common Chemistry |
| 157.216 g/mol | RDKit | |
| Boiling Point | 266.5 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=2C=CC(=CC2C=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JJPSZKIOGBRMHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60 °C | CAS Common Chemistry |
| Name | 2,6-Dimethylquinoline | 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 | 2.8516400000000006 | RDKit |
| 2.8516 | RDKit | |
| Molar Refractivity | 51.21700000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 157.089149352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 157.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H11N.
