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2-Ethynylpyridine
CAS: 1945-84-2 | C7H5N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1945-84-2
Molecular Formula:
C7H5N
Molecular Weight:
103.124 g/mol
Names and Synonyms:
2-Ethynylpyridine
2-Pyridinylethyne
2-Pyridylethyne
Pyridin-2-ylacetylene
2-Pyridylacetylene
2-Ethynylpyridine
Pyridine, 2-ethynyl-
Identifiers:
SMILES:
C#Cc1ccccn1
InChI:
InChI=1S/C7H5N/c1-2-7-5-3-4-6-8-7/h1,3-6H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 103.12 g/mol | Legacy Database |
| cas-boiling-point | 86-88 °C @ Press: 14 Torr None | Legacy Database |
| cas-canonical-smile | C#CC1=NC=CC=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H5N/c1-2-7-5-3-4-6-8-7/h1,3-6H None | Legacy Database |
| cas-inchi-key | InChIKey=NHUBNHMFXQNNMV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 76-78 °C None | Legacy Database |
| cas-name | 2-Ethynylpyridine None | Legacy Database |
| LogP | 1.0629 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 103.124 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 103.04219916 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.172 | RDKit |
