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5-Methyl-2-(4-Methylphenyl)Pyridine
CAS: 85237-71-4 | C13H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85237-71-4
Molecular Formula:
C13H13N
Molecular Mass:
183.25 g/mol
Names and Synonyms:
5-Methyl-2-(4-Methylphenyl)Pyridine
Pyridine, 5-methyl-2-(4-methylphenyl)-
5-Methyl-2-(4-methylphenyl)pyridine
2-(4-Methylphenyl)-5-methylpyridine
Identifiers:
SMILES:
Cc1ccc(-c2ccc(C)cn2)cc1
InChI:
InChI=1S/C13H13N/c1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13/h3-9H,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.25 g/mol | CAS Common Chemistry |
| 183.254 g/mol | RDKit | |
| 183.104799416 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 |
| LogP | 3.365440000000002 | RDKit |
| Molar Refractivity | 59.147000000000034 | RDKit |
