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Molecule
5-Methyl-2-(4-Methylphenyl)Pyridine
CAS: 85237-71-4 · C13H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85237-71-4
- Molecular Formula
- C13H13N
- Molecular Mass
- 183.25 g/mol
Identifiers
CAS Registry Number
85237-71-4
SMILES
Cc1ccc(-c2ccc(C)cn2)cc1
InChI Key
PTBRNAVGPWOGSE-UHFFFAOYSA-N
InChI
InChI=1S/C13H13N/c1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13/h3-9H,1-2H3
Names and Synonyms
- 5-Methyl-2-(4-Methylphenyl)Pyridine Systematic Name
- Pyridine, 5-methyl-2-(4-methylphenyl)- Synonym
- 5-Methyl-2-(4-methylphenyl)pyridine Synonym
- 2-(4-Methylphenyl)-5-methylpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.25 g/mol | CAS Common Chemistry |
| 183.254 g/mol | RDKit | |
| Canonical SMILES | N=1C=C(C=CC1C=2C=CC(=CC2)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H13N/c1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13/h3-9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PTBRNAVGPWOGSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Methyl-2-(4-methylphenyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 3.365440000000002 | RDKit |
| 3.3654 | RDKit | |
| Molar Refractivity | 59.147000000000034 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 183.104799416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 183.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H13N.
