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3-Ethynylpyridine
CAS: 2510-23-8 | C7H5N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2510-23-8
Molecular Formula:
C7H5N
Molecular Weight:
103.124 g/mol
Names and Synonyms:
3-Ethynylpyridine
3-Pyridinylethyne
3-Pyridinylacetylene
3-Pyridylethyne
3-Pyridylacetylene
3-Ethynylpyridine
Pyridine, 3-ethynyl-
Identifiers:
SMILES:
C#Cc1cccnc1
InChI:
InChI=1S/C7H5N/c1-2-7-4-3-5-8-6-7/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 |
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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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0629 | RDKit |
| molecular_mass | 103.12 g/mol | Legacy Database |
| cas-boiling-point | 87 °C @ Press: 30 Torr None | Legacy Database |
| cas-canonical-smile | C#CC=1C=NC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H5N/c1-2-7-4-3-5-8-6-7/h1,3-6H None | Legacy Database |
| cas-inchi-key | InChIKey=CLRPXACRDTXENY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 34-35 °C None | Legacy Database |
| cas-name | 3-Ethynylpyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.172 | RDKit |
