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Molecule
Pyridine, 2-Methyl-6-(2-Phenylethynyl)-, Hydrochloride (1:1)
CAS: 219911-35-0 · C14H12ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 219911-35-0
- Molecular Formula
- C14H12ClN
- Molecular Mass
- 229.71 g/mol
Identifiers
CAS Registry Number
219911-35-0
SMILES
Cc1cccc(C#Cc2ccccc2)n1.Cl
InChI Key
PKDHDJBNEKXCBI-UHFFFAOYSA-N
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
Names and Synonyms
- Pyridine, 2-Methyl-6-(2-Phenylethynyl)-, Hydrochloride (1:1) Systematic Name
- Pyridine, 2-methyl-6-(2-phenylethynyl)-, hydrochloride (1:1) Synonym
- Pyridine, 2-methyl-6-(phenylethynyl)-, hydrochloride Synonym
- MPEP hydrochloride Synonym
- 2-Methyl-6-(phenylethynyl)pyridine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.71 g/mol | CAS Common Chemistry |
| 229.71000000000004 g/mol | RDKit | |
| 229.707 g/mol | chempirical lib | |
| 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 |
| 12.36 Ų | chempirical lib | |
| LogP | 3.211620000000002 | RDKit |
| 3.2116 | RDKit | |
| 2.98 | chempirical lib | |
| Molar Refractivity | 68.64400000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 229.065827064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
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MW = 229.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12ClN.
