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Molecule
1,4′-Bipyridinium, Chloride, Hydrochloride (1:1:1)
CAS: 5421-92-1 · C10H10Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5421-92-1
- Molecular Formula
- C10H10Cl2N2
- Molecular Mass
- 229.11 g/mol
Identifiers
CAS Registry Number
5421-92-1
SMILES
Cl.[Cl-].c1cc[n+](-c2ccncc2)cc1
InChI Key
QZOFFMRDIRXGKJ-UHFFFAOYSA-M
InChI
InChI=1S/C10H9N2.2ClH/c1-2-8-12(9-3-1)10-4-6-11-7-5-10;;/h1-9H;2*1H/q+1;;/p-1
Names and Synonyms
- 1,4′-Bipyridinium, Chloride, Hydrochloride (1:1:1) Systematic Name
- 1,4′-Bipyridinium, chloride, hydrochloride (1:1:1) Synonym
- 1,4′-Bipyridinium, chloride, hydrochloride Synonym
- 1-(4-Pyridyl)pyridinium chloride, hydrochloride Synonym
- 1-(4-Pyridinyl)pyridinium chloride hydrochloride Synonym
- N-(4-Pyridyl)pyridinium chloride hydrochloride Synonym
- 4-Pyridylpyridinium chloride hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.11 g/mol | CAS Common Chemistry |
| 229.11000000000004 g/mol | RDKit | |
| 229.104 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].Cl.N=1C=CC(=CC1)[N+]=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9N2.2ClH/c1-2-8-12(9-3-1)10-4-6-11-7-5-10;;/h1-9H;2*1H/q+1;;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=QZOFFMRDIRXGKJ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 172-174 °C | CAS Common Chemistry |
| Name | 1,4′-Bipyridinium, chloride, hydrochloride (1:1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 16.77 Ų | RDKit |
| LogP | -1.2158999999999993 | RDKit |
| -1.2159 | RDKit | |
| Molar Refractivity | 53.01700000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 228.02210368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 229.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10Cl2N2.
