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1,4′-Bipyridinium, Chloride, Hydrochloride (1:1:1)
CAS: 5421-92-1 | C10H10Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5421-92-1
Molecular Formula:
C10H10Cl2N2
Molecular Mass:
229.11 g/mol
Names and Synonyms:
1,4′-Bipyridinium, Chloride, Hydrochloride (1:1:1)
1,4′-Bipyridinium, chloride, hydrochloride (1:1:1)
1,4′-Bipyridinium, chloride, hydrochloride
1-(4-Pyridyl)pyridinium chloride, hydrochloride
1-(4-Pyridinyl)pyridinium chloride hydrochloride
N-(4-Pyridyl)pyridinium chloride hydrochloride
4-Pyridylpyridinium chloride hydrochloride
Identifiers:
SMILES:
Cl.[Cl-].c1cc[n+](-c2ccncc2)cc1
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
Key Properties
Melting Point
172-174 °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 | 229.11 g/mol | CAS Common Chemistry |
| 229.11000000000004 g/mol | RDKit | |
| 228.02210368 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 53.01700000000003 | RDKit |
