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2-(2-Thienyl)Pyridine
CAS: 3319-99-1 | C9H7NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3319-99-1
Molecular Formula:
C9H7NS
Molecular Mass:
161.23 g/mol
Names and Synonyms:
2-(2-Thienyl)Pyridine
Pyridine, 2-(2-thienyl)-
2-(2-Thienyl)pyridine
2-(2′-Thienyl)pyridine
2-(2-Pyridinyl)thiophene
2-(2-Pyridyl)thiophene
2-Thiophen-2-ylpyridine
2-(Thiophen-2-yl)pyridine
Identifiers:
SMILES:
c1ccc(-c2cccs2)nc1
InChI:
InChI=1S/C9H7NS/c1-2-6-10-8(4-1)9-5-3-7-11-9/h1-7H
Key Properties
Boiling Point
103-106 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
61.5 °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 | 161.23 g/mol | CAS Common Chemistry |
| 161.22899999999998 g/mol | RDKit | |
| 161.029920224 g/mol | RDKit | |
| 161.229 g/mol | RDKit | |
| 250.056 g/mol | chempirical lib | |
| Boiling Point | 103-106 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | N1=CC=CC=C1C=2SC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NS/c1-2-6-10-8(4-1)9-5-3-7-11-9/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=QLPKTAFPRRIFQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61.5 °C | CAS Common Chemistry |
| Name | 2-(2-Thienyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| 10 | chempirical lib | |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| 1 | chempirical lib | |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 2.8101000000000003 | RDKit |
| 2.8101 | RDKit | |
| 1.14 | chempirical lib | |
| Molar Refractivity | 47.55000000000002 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| 0.12 | chempirical lib |
