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Molecule
4-Methyl-2-Phenylpyridine
CAS: 3475-21-6 · C12H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3475-21-6
- Molecular Formula
- C12H11N
- Molecular Mass
- 169.23 g/mol
Identifiers
CAS Registry Number
3475-21-6
SMILES
Cc1ccnc(-c2ccccc2)c1
InChI Key
WWMRJCUZPJJWBC-UHFFFAOYSA-N
InChI
InChI=1S/C12H11N/c1-10-7-8-13-12(9-10)11-5-3-2-4-6-11/h2-9H,1H3
Names and Synonyms
- 4-Methyl-2-Phenylpyridine Synonym
- Pyridine, 4-methyl-2-phenyl- Synonym
- 4-Picoline, 2-phenyl- Synonym
- 4-Methyl-2-phenylpyridine Synonym
- 2-Phenyl-4-methylpyridine Synonym
- 2-Phenyl-4-picoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 48.4-49.7 °C | CAS Common Chemistry |
| Molecular Mass | 169.23 g/mol | CAS Common Chemistry |
| 169.227 g/mol | RDKit | |
| 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 |
| 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 |
| 12.36 Ų | chempirical lib | |
| LogP | 3.0570200000000014 | RDKit |
| 3.057 | RDKit | |
| Molar Refractivity | 54.41000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 169.089149352 g/mol | RDKit |
| Boiling Point | 110-115 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 169.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H11N.
