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Mpep
CAS: 96206-92-7 | C14H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96206-92-7
Molecular Formula:
C14H11N
Molecular Mass:
193.25 g/mol
Names and Synonyms:
Mpep
Pyridine, 2-methyl-6-(2-phenylethynyl)-
Pyridine, 2-methyl-6-(phenylethynyl)-
2-Picoline, 6-phenylethynyl-
2-Methyl-6-(2-phenylethynyl)pyridine
2-Methyl-6-(phenylethynyl)pyridine
MPEP
Identifiers:
SMILES:
Cc1cccc(C#Cc2ccccc2)n1
InChI:
InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
Key Properties
Boiling Point
124.5-126.5 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
45-45.5 °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 | 193.25 g/mol | CAS Common Chemistry |
| 193.24900000000002 g/mol | RDKit | |
| 193.089149352 g/mol | RDKit | |
| Boiling Point | 124.5-126.5 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | C(#CC=1C=CC=CC1)C=2N=C(C=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NEWKHUASLBMWRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45-45.5 °C | CAS Common Chemistry |
| Name | MPEP | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.7898200000000006 | RDKit |
| Molar Refractivity | 61.39600000000003 | RDKit |
