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Molecule
2,8-Dimethylquinoline
CAS: 1463-17-8 · C11H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1463-17-8
- Molecular Formula
- C11H11N
- Molecular Mass
- 157.22 g/mol
Identifiers
CAS Registry Number
1463-17-8
SMILES
Cc1ccc2cccc(C)c2n1
InChI Key
BELFSAVWJLQIBB-UHFFFAOYSA-N
InChI
InChI=1S/C11H11N/c1-8-4-3-5-10-7-6-9(2)12-11(8)10/h3-7H,1-2H3
Names and Synonyms
- 2,8-Dimethylquinoline Synonym
- Quinoline, 2,8-dimethyl- Synonym
- 2,8-Dimethylquinoline Synonym
- o-Toluquinaldine Synonym
- 8-Methylquinaldine Synonym
- NSC 62133 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.22 g/mol | CAS Common Chemistry |
| 157.21599999999998 g/mol | RDKit | |
| 157.216 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.036 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 255.3 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C(=CC=C2C=CC=C(C12)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H11N/c1-8-4-3-5-10-7-6-9(2)12-11(8)10/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BELFSAVWJLQIBB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27 °C | CAS Common Chemistry |
| Name | 2,8-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 | 2.8516400000000015 | RDKit |
| 2.8516 | RDKit | |
| Molar Refractivity | 51.21700000000003 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
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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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Quick conversion
MW = 157.22 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H11N.
