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3-Phenylpyridine
CAS: 1008-88-4 | C11H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1008-88-4
Molecular Formula:
C11H9N
Molecular Mass:
155.20 g/mol
Names and Synonyms:
3-Phenylpyridine
Pyridine, 3-phenyl-
3-Phenylpyridine
m-Phenylpyridine
β-Phenylpyridine
5-Phenylpyridine
Identifiers:
SMILES:
c1ccc(-c2cccnc2)cc1
InChI:
InChI=1S/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H
Key Properties
Boiling Point
272 °C
CAS Common Chemistry
Melting Point
164 °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 | 155.20 g/mol | CAS Common Chemistry |
| 155.2 g/mol | RDKit | |
| 155.073499288 g/mol | RDKit | |
| Boiling Point | 272 °C | CAS Common Chemistry |
| Canonical SMILES | N1=CC=CC(=C1)C2=CC=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=HJKGBRPNSJADMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164 °C | CAS Common Chemistry |
| Name | 3-Phenylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.7486000000000006 | RDKit |
| Molar Refractivity | 49.67300000000003 | RDKit |
