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Molecule
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 Mass
- 103.12 g/mol
Identifiers
CAS Registry Number
1945-84-2
SMILES
C#Cc1ccccn1
InChI Key
NHUBNHMFXQNNMV-UHFFFAOYSA-N
InChI
InChI=1S/C7H5N/c1-2-7-5-3-4-6-8-7/h1,3-6H
Names and Synonyms
- 2-Ethynylpyridine Systematic Name
- Pyridine, 2-ethynyl- Synonym
- 2-Ethynylpyridine Synonym
- 2-Pyridylacetylene Synonym
- Pyridin-2-ylacetylene Synonym
- 2-Pyridylethyne Synonym
- 2-Pyridinylethyne Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 103.12 g/mol | CAS Common Chemistry |
| 103.124 g/mol | RDKit | |
| Canonical SMILES | C#CC1=NC=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5N/c1-2-7-5-3-4-6-8-7/h1,3-6H | CAS Common Chemistry |
| InChI Key | InChIKey=NHUBNHMFXQNNMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76-78 °C | CAS Common Chemistry |
| Name | 2-Ethynylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 1.0629 | RDKit |
| Molar Refractivity | 32.172 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 103.04219916 g/mol | RDKit |
| Boiling Point | 86-88 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 103.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5N.
