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4,4′-Dimethyl-2,2′-Bipyridine
CAS: 1134-35-6 | C12H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1134-35-6
- Molecular Formula
- C12H12N2
- Molecular Mass
- 184.24 g/mol
Identifiers
CAS Registry Number
1134-35-6
SMILES
Cc1ccnc(-c2cc(C)ccn2)c1
InChI Key
NBPGPQJFYXNFKN-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12/h3-8H,1-2H3
Names and Synonyms
- 4,4′-Dimethyl-2,2′-Bipyridine Systematic Name
- 2,2′-Bipyridine, 4,4′-dimethyl- Synonym
- 2,2′-Bi-4-picoline Synonym
- 4,4′-Dimethyl-2,2′-bipyridine Synonym
- 4,4′-Dimethyl-2,2′-bipyridyl Synonym
- 4,4′-Dimethyl-2,2′-dipyridyl Synonym
- NSC 3261 Synonym
- 4,4′-Dimethyl-2,2′-bipyridinyl Synonym
- 4-Methyl-2-(4-methylpyridin-2-yl)pyridine Synonym
- 4,4′-Dimethyl-2,2′-dipyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.24 g/mol | CAS Common Chemistry |
| 184.24200000000002 g/mol | RDKit | |
| 184.242 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC(=CC1C=2N=CC=C(C2)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NBPGPQJFYXNFKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 171-172 °C | CAS Common Chemistry |
| Name | 4,4′-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 | 56.94200000000003 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
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|---|
200 ppm
180
160
140
120
100
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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.
