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Molecule
4-Styrylpyridine
CAS: 103-31-1 · C13H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 103-31-1
- Molecular Formula
- C13H11N
- Molecular Mass
- 181.24 g/mol
Identifiers
CAS Registry Number
103-31-1
SMILES
C(=Cc1ccncc1)c1ccccc1
InChI Key
QKHRGPYNTXRMSL-UHFFFAOYSA-N
InChI
InChI=1S/C13H11N/c1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13/h1-11H
Names and Synonyms
- 4-Styrylpyridine Synonym
- Pyridine, 4-(2-phenylethenyl)- Synonym
- Pyridine, 4-styryl- Synonym
- 4-Stilbazole Synonym
- 4-(2-Phenylethenyl)pyridine Synonym
- γ-Stilbazole Synonym
- 4-Styrylpyridine Synonym
- Ba 35998 Synonym
- Ba 35988 Synonym
- 4-(2-Phenylvinyl)pyridine Synonym
- NSC 360203 Synonym
- NSC 44776 Synonym
- NSC 9496 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.24 g/mol | CAS Common Chemistry |
| 181.238 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC(=CC1)C=CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H11N/c1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13/h1-11H | CAS Common Chemistry |
| InChI Key | InChIKey=QKHRGPYNTXRMSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125-127 °C | CAS Common Chemistry |
| Name | 4-Styrylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 3.2520000000000016 | RDKit |
| 3.252 | RDKit | |
| Molar Refractivity | 59.607000000000035 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 181.089149352 g/mol | RDKit |
| Boiling Point | 208-210 °C @ 33 Torr | CAS Common Chemistry |
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
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 181.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H11N.
