Back to Search
4-Methyl-2-Phenylpyridine
CAS: 3475-21-6 | C12H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3475-21-6
Molecular Formula:
C12H11N
Molecular Mass:
169.23 g/mol
Names and Synonyms:
4-Methyl-2-Phenylpyridine
Pyridine, 4-methyl-2-phenyl-
4-Picoline, 2-phenyl-
4-Methyl-2-phenylpyridine
2-Phenyl-4-methylpyridine
2-Phenyl-4-picoline
Identifiers:
SMILES:
Cc1ccnc(-c2ccccc2)c1
InChI:
InChI=1S/C12H11N/c1-10-7-8-13-12(9-10)11-5-3-2-4-6-11/h2-9H,1H3
Key Properties
Boiling Point
110-115 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
48.4-49.7 °C
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 | |
| Boiling Point | 110-115 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC(=CC1C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H11N/c1-10-7-8-13-12(9-10)11-5-3-2-4-6-11/h2-9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WWMRJCUZPJJWBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48.4-49.7 °C | CAS Common Chemistry |
| Name | 4-Methyl-2-phenylpyridine | 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 | 54.41000000000003 | RDKit |
