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Molecule
Ethylpyridinium Chloride
CAS: 2294-38-4 · C7H10ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2294-38-4
- Molecular Formula
- C7H10ClN
- Molecular Mass
- 143.62 g/mol
Identifiers
CAS Registry Number
2294-38-4
SMILES
CC[n+]1ccccc1.[Cl-]
InChI Key
AMFMJCAPWCXUEI-UHFFFAOYSA-M
InChI
InChI=1S/C7H10N.ClH/c1-2-8-6-4-3-5-7-8;/h3-7H,2H2,1H3;1H/q+1;/p-1
Names and Synonyms
- Ethylpyridinium Chloride Common Name
- Pyridinium, 1-ethyl-, chloride (1:1) Synonym
- Pyridinium, 1-ethyl-, chloride Synonym
- 1-Ethylpyridinium chloride Synonym
- Ethylpyridinium chloride Synonym
- N-Ethylpyridinium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.62 g/mol | CAS Common Chemistry |
| 143.61699999999996 g/mol | RDKit | |
| 143.617 g/mol | RDKit | |
| 143.614 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].C=1C=C[N+](=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N.ClH/c1-2-8-6-4-3-5-7-8;/h3-7H,2H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=AMFMJCAPWCXUEI-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 100 °C | CAS Common Chemistry |
| Name | Ethylpyridinium chloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.88 Ų | RDKit |
| LogP | -2.001999999999998 | RDKit |
| -2.002 | RDKit | |
| Molar Refractivity | 32.310999999999986 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 143.050177 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 143.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10ClN.
