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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
Names and Synonyms:
4-Styrylpyridine
Pyridine, 4-(2-phenylethenyl)-
Pyridine, 4-styryl-
4-Stilbazole
4-(2-Phenylethenyl)pyridine
γ-Stilbazole
4-Styrylpyridine
Ba 35998
Ba 35988
4-(2-Phenylvinyl)pyridine
NSC 360203
NSC 44776
NSC 9496
Identifiers:
SMILES:
C(=Cc1ccncc1)c1ccccc1
InChI:
InChI=1S/C13H11N/c1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13/h1-11H
Key Properties
Boiling Point
208-210 °C @ Press: 33 Torr
CAS Common Chemistry
Melting Point
125-127 °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 | 181.24 g/mol | CAS Common Chemistry |
| 181.238 g/mol | RDKit | |
| 181.089149352 g/mol | RDKit | |
| Boiling Point | 208-210 °C @ Press: 33 Torr | CAS Common Chemistry |
| 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 |
| LogP | 3.2520000000000016 | RDKit |
| Molar Refractivity | 59.607000000000035 | RDKit |
