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Molecule
1,2-Bis(4-Pyridyl)Ethane
CAS: 4916-57-8 · C12H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4916-57-8
- Molecular Formula
- C12H12N2
- Molecular Mass
- 184.24 g/mol
Identifiers
CAS Registry Number
4916-57-8
SMILES
c1cc(CCc2ccncc2)ccn1
InChI Key
DQRKTVIJNCVZAX-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h3-10H,1-2H2
Names and Synonyms
- 1,2-Bis(4-Pyridyl)Ethane Systematic Name
- Pyridine, 4,4′-(1,2-ethanediyl)bis- Synonym
- Pyridine, 4,4′-ethylenedi- Synonym
- 4,4′-(1,2-Ethanediyl)bis[pyridine] Synonym
- 1,2-Bis(4-pyridyl)ethane Synonym
- 1,2-Di-4-pyridylethane Synonym
- 1,2-Di(4-pyridinyl)ethane Synonym
- 1,2-Bis(4-pyridinyl)ethane Synonym
- NSC 11477 Synonym
- 1,2-Bi(4-pyridyl)ethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.24 g/mol | CAS Common Chemistry |
| 184.24200000000002 g/mol | RDKit | |
| 184.242 g/mol | RDKit | |
| 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 |
| 24.72 Ų | chempirical lib | |
| LogP | 2.2618 | RDKit |
| Molar Refractivity | 55.88200000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 184.100048384 g/mol | RDKit |
| Boiling Point | 95 °C @ 0.6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
External Resources
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MW = 184.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12N2.
