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6,6′-Dimethyl-2,2′-Bipyridine
CAS: 4411-80-7 | C12H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4411-80-7
- Molecular Formula
- C12H12N2
- Molecular Mass
- 184.24 g/mol
Identifiers
CAS Registry Number
4411-80-7
SMILES
Cc1cccc(-c2cccc(C)n2)n1
InChI Key
OHJPGUSXUGHOGE-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2/c1-9-5-3-7-11(13-9)12-8-4-6-10(2)14-12/h3-8H,1-2H3
Names and Synonyms
- 6,6′-Dimethyl-2,2′-Bipyridine Synonym
- 2,2′-Bipyridine, 6,6′-dimethyl- Synonym
- 6,6′-Bi-2-picoline Synonym
- 6,6′-Dimethyl-2,2′-bipyridine Synonym
- 6,6′-Dimethyl-2,2′-bipyridyl Synonym
- 6,6′-Dimethyl-2,2′-dipyridyl Synonym
- NSC 4705 Synonym
- 2-Methyl-6-(6-methylpyridin-2-yl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.24 g/mol | CAS Common Chemistry |
| 184.242 g/mol | RDKit | |
| Canonical SMILES | N=1C(=CC=CC1C)C=2N=C(C=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2/c1-9-5-3-7-11(13-9)12-8-4-6-10(2)14-12/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OHJPGUSXUGHOGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89.5-90.5 °C | CAS Common Chemistry |
| Name | 6,6′-Dimethyl-2,2′-bipyridine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 2.760440000000001 | RDKit |
| 2.7604 | RDKit | |
| Molar Refractivity | 56.94200000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 184.100048384 g/mol | RDKit |
| Boiling Point | 105-106 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 |
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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
Related
Related molecules
Other compounds with formula C12H12N2.
