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1,2-Bis(4-Pyridyl)Ethane
CAS: 4916-57-8 | C12H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4916-57-8
Molecular Formula:
C12H12N2
Molecular Mass:
184.24 g/mol
Names and Synonyms:
1,2-Bis(4-Pyridyl)Ethane
Pyridine, 4,4′-(1,2-ethanediyl)bis-
Pyridine, 4,4′-ethylenedi-
4,4′-(1,2-Ethanediyl)bis[pyridine]
1,2-Bis(4-pyridyl)ethane
1,2-Di-4-pyridylethane
1,2-Di(4-pyridinyl)ethane
1,2-Bis(4-pyridinyl)ethane
NSC 11477
1,2-Bi(4-pyridyl)ethane
Identifiers:
SMILES:
c1cc(CCc2ccncc2)ccn1
InChI:
InChI=1S/C12H12N2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h3-10H,1-2H2
Key Properties
Boiling Point
95 °C @ Press: 0.6 Torr
CAS Common Chemistry
Melting Point
110-111 °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 | 184.24 g/mol | CAS Common Chemistry |
| 184.24200000000002 g/mol | RDKit | |
| 184.100048384 g/mol | RDKit | |
| Boiling Point | 95 °C @ Press: 0.6 Torr | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC(=CC1)CCC=2C=CN=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h3-10H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DQRKTVIJNCVZAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-111 °C | CAS Common Chemistry |
| Name | 1,2-Bis(4-pyridyl)ethane | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 2.2618 | RDKit |
| Molar Refractivity | 55.88200000000003 | RDKit |
