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2-(4-Methylphenyl)Pyridine
CAS: 4467-06-5 | C12H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4467-06-5
Molecular Formula:
C12H11N
Molecular Mass:
169.23 g/mol
Names and Synonyms:
2-(4-Methylphenyl)Pyridine
Pyridine, 2-(4-methylphenyl)-
Pyridine, 2-p-tolyl-
2-(4-Methylphenyl)pyridine
2-(p-Methylphenyl)pyridine
2-p-Tolylpyridine
2-(4-Tolyl)pyridine
4-(2-Pyridinyl)toluene
4-(2-Pyridyl)toluene
2-(4′-Methylphenyl)pyridine
Identifiers:
SMILES:
Cc1ccc(-c2ccccn2)cc1
InChI:
InChI=1S/C12H11N/c1-10-5-7-11(8-6-10)12-4-2-3-9-13-12/h2-9H,1H3
Key Properties
Boiling Point
93-98 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
132-132.5 °C
CAS Common Chemistry
Density
1.06 g/cm³
CAS Common Chemistry
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 | 169.23 g/mol | CAS Common Chemistry |
| 169.227 g/mol | RDKit | |
| 169.089149352 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.055 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 93-98 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=CC1C=2C=CC(=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H11N/c1-10-5-7-11(8-6-10)12-4-2-3-9-13-12/h2-9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KJNZQKYSNAQLEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132-132.5 °C | CAS Common Chemistry |
| Name | 2-(4-Methylphenyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.0570200000000014 | RDKit |
| Molar Refractivity | 54.410000000000025 | RDKit |
