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Pyridine, 2-Methyl-6-(2-Phenylethynyl)-, Hydrochloride (1:1)
CAS: 219911-35-0 | C14H12ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
219911-35-0
Molecular Formula:
C14H12ClN
Molecular Mass:
229.71 g/mol
Names and Synonyms:
Pyridine, 2-Methyl-6-(2-Phenylethynyl)-, Hydrochloride (1:1)
Pyridine, 2-methyl-6-(2-phenylethynyl)-, hydrochloride (1:1)
Pyridine, 2-methyl-6-(phenylethynyl)-, hydrochloride
MPEP hydrochloride
2-Methyl-6-(phenylethynyl)pyridine hydrochloride
Identifiers:
SMILES:
Cc1cccc(C#Cc2ccccc2)n1.Cl
InChI:
InChI=1S/C14H11N.ClH/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13;/h2-9H,1H3;1H
Key Properties
Melting Point
145-146 °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 | 229.71 g/mol | CAS Common Chemistry |
| 229.71000000000004 g/mol | RDKit | |
| 229.065827064 g/mol | RDKit | |
| Canonical SMILES | Cl.C(#CC=1C=CC=CC1)C=2N=C(C=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H11N.ClH/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13;/h2-9H,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=PKDHDJBNEKXCBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-146 °C | CAS Common Chemistry |
| Name | Pyridine, 2-methyl-6-(2-phenylethynyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 3.211620000000002 | RDKit |
| Molar Refractivity | 68.64400000000002 | RDKit |
