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Molecule
4-Phenylpyridine
CAS: 939-23-1 · C11H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 939-23-1
- Molecular Formula
- C11H9N
- Molecular Mass
- 155.20 g/mol
Identifiers
CAS Registry Number
939-23-1
SMILES
c1ccc(-c2ccncc2)cc1
InChI Key
JVZRCNQLWOELDU-UHFFFAOYSA-N
InChI
InChI=1S/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H
Names and Synonyms
- 4-Phenylpyridine Synonym
- Pyridine, 4-phenyl- Synonym
- 4-Phenylpyridine Synonym
- p-Phenylpyridine Synonym
- γ-Phenylpyridine Synonym
- NSC 70375 Synonym
- NSC 77935 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.20 g/mol | CAS Common Chemistry |
| 155.2 g/mol | RDKit | |
| Boiling Point | 281 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC(=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=JVZRCNQLWOELDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77.5 °C | CAS Common Chemistry |
| Name | 4-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 |
| 12.36 Ų | chempirical lib | |
| LogP | 2.7486000000000006 | RDKit |
| 2.7486 | RDKit | |
| Molar Refractivity | 49.67300000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 155.073499288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 155.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H9N.
